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Analogs

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Popular Name: (6R,7R)-6-amino-1-methyl-7-(3-thienyl)azepan-2-one (6R,7R)-6-amino-1-methyl-7-(3-th…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.60 3.19 -60.71 3 3 1 48 225.337 1 ↓
Hi High (pH 8-9.5) 0.60 2.87 -7.49 2 3 0 46 224.329 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-methyl-7-(3-thienyl)azepan-2-one (6R,7S)-6-amino-1-methyl-7-(3-th…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.60 3.05 -49.9 3 3 1 48 225.337 1 ↓
Hi High (pH 8-9.5) 0.60 3.61 -7.17 2 3 0 46 224.329 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-methyl-7-(3-thienyl)azepan-2-one (6S,7R)-6-amino-1-methyl-7-(3-th…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.60 3.05 -50 3 3 1 48 225.337 1 ↓
Hi High (pH 8-9.5) 0.60 3.58 -9.46 2 3 0 46 224.329 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-methyl-7-(3-thienyl)azepan-2-one (6S,7S)-6-amino-1-methyl-7-(3-th…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.60 3.1 -60.2 3 3 1 48 225.337 1 ↓
Hi High (pH 8-9.5) 0.60 2.87 -7.15 2 3 0 46 224.329 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-ethyl-7-(3-thienyl)azepan-2-one (6R,7R)-6-amino-1-ethyl-7-(3-thi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.98 4.46 -61.13 3 3 1 48 239.364 2 ↓
Hi High (pH 8-9.5) 0.98 4.01 -6.33 2 3 0 46 238.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-ethyl-7-(3-thienyl)azepan-2-one (6R,7S)-6-amino-1-ethyl-7-(3-thi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.98 3.98 -50.19 3 3 1 48 239.364 2 ↓
Hi High (pH 8-9.5) 0.98 3.68 -6.78 2 3 0 46 238.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-ethyl-7-(3-thienyl)azepan-2-one (6S,7R)-6-amino-1-ethyl-7-(3-thi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.98 3.88 -50.82 3 3 1 48 239.364 2 ↓
Hi High (pH 8-9.5) 0.98 3.57 -6.15 2 3 0 46 238.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-ethyl-7-(3-thienyl)azepan-2-one (6S,7S)-6-amino-1-ethyl-7-(3-thi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.98 4.01 -60.5 3 3 1 48 239.364 2 ↓
Hi High (pH 8-9.5) 0.98 3.68 -6.18 2 3 0 46 238.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-2-one (6R,7R)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 4.92 -60.47 3 3 1 48 253.391 1 ↓
Hi High (pH 8-9.5) 1.05 4.58 -6.98 2 3 0 46 252.383 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-2-one (6R,7S)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 4.49 -50.21 3 3 1 48 253.391 1 ↓
Hi High (pH 8-9.5) 1.05 4.88 -7.53 2 3 0 46 252.383 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-2-one (6S,7R)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 4.55 -50.31 3 3 1 48 253.391 1 ↓
Hi High (pH 8-9.5) 1.05 4.75 -10.03 2 3 0 46 252.383 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-2-one (6S,7S)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 4.93 -59.78 3 3 1 48 253.391 1 ↓
Hi High (pH 8-9.5) 1.05 4.89 -8.18 2 3 0 46 252.383 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-ethyl-azepan-2-one (6R,7R)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 5.98 -59.44 3 3 1 48 267.418 2 ↓
Hi High (pH 8-9.5) 1.42 5.45 -6.87 2 3 0 46 266.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-ethyl-azepan-2-one (6R,7S)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 5.17 -50.25 3 3 1 48 267.418 2 ↓
Hi High (pH 8-9.5) 1.42 5.09 -7.07 2 3 0 46 266.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-ethyl-azepan-2-one (6S,7R)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 5.44 -50.29 3 3 1 48 267.418 2 ↓
Hi High (pH 8-9.5) 1.42 5.12 -6.16 2 3 0 46 266.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-ethyl-azepan-2-one (6S,7S)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 5.62 -59.03 3 3 1 48 267.418 2 ↓
Hi High (pH 8-9.5) 1.42 5.58 -7.32 2 3 0 46 266.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-propyl-7-(3-thienyl)azepan-2-one (6R,7R)-6-amino-1-propyl-7-(3-th…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 5.22 -61.55 3 3 1 48 253.391 3 ↓
Hi High (pH 8-9.5) 1.48 4.77 -6.29 2 3 0 46 252.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-propyl-7-(3-thienyl)azepan-2-one (6R,7S)-6-amino-1-propyl-7-(3-th…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 4.74 -50.28 3 3 1 48 253.391 3 ↓
Hi High (pH 8-9.5) 1.48 4.44 -6.67 2 3 0 46 252.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-propyl-7-(3-thienyl)azepan-2-one (6S,7R)-6-amino-1-propyl-7-(3-th…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 4.64 -50.89 3 3 1 48 253.391 3 ↓
Hi High (pH 8-9.5) 1.48 4.33 -6.12 2 3 0 46 252.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-propyl-7-(3-thienyl)azepan-2-one (6S,7S)-6-amino-1-propyl-7-(3-th…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 4.74 -60.65 3 3 1 48 253.391 3 ↓
Hi High (pH 8-9.5) 1.48 4.41 -6.08 2 3 0 46 252.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-propyl-azepan-2-one (6R,7R)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.93 6.74 -59.9 3 3 1 48 281.445 3 ↓
Hi High (pH 8-9.5) 1.93 6.21 -6.83 2 3 0 46 280.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-propyl-azepan-2-one (6R,7S)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.93 5.9 -50.28 3 3 1 48 281.445 3 ↓
Hi High (pH 8-9.5) 1.93 5.85 -6.98 2 3 0 46 280.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-propyl-azepan-2-one (6S,7R)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.93 6.2 -50.28 3 3 1 48 281.445 3 ↓
Hi High (pH 8-9.5) 1.93 5.88 -6.17 2 3 0 46 280.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-propyl-azepan-2-one (6S,7S)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.93 6.35 -59.1 3 3 1 48 281.445 3 ↓
Hi High (pH 8-9.5) 1.93 6.32 -7.3 2 3 0 46 280.437 3 ↓

Analogs

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Popular Name: (6R,7R)-6-amino-1-isopropyl-7-(3-thienyl)azepan-2-one (6R,7R)-6-amino-1-isopropyl-7-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 4.7 -60.06 3 3 1 48 253.391 2 ↓
Hi High (pH 8-9.5) 1.28 4.38 -5.5 2 3 0 46 252.383 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-isopropyl-7-(3-thienyl)azepan-2-one (6R,7S)-6-amino-1-isopropyl-7-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 4.4 -49.08 3 3 1 48 253.391 2 ↓
Hi High (pH 8-9.5) 1.28 4.14 -5.62 2 3 0 46 252.383 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-isopropyl-7-(3-thienyl)azepan-2-one (6S,7R)-6-amino-1-isopropyl-7-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 4.39 -49.11 3 3 1 48 253.391 2 ↓
Hi High (pH 8-9.5) 1.28 4.08 -4.91 2 3 0 46 252.383 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-isopropyl-7-(3-thienyl)azepan-2-one (6S,7S)-6-amino-1-isopropyl-7-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 4.67 -60.2 3 3 1 48 253.391 2 ↓
Hi High (pH 8-9.5) 1.28 4.41 -5.11 2 3 0 46 252.383 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-isopropyl-azepan-2-one (6R,7R)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.72 6.38 -58.45 3 3 1 48 281.445 2 ↓
Hi High (pH 8-9.5) 1.72 6.1 -5.57 2 3 0 46 280.437 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-isopropyl-azepan-2-one (6R,7S)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.72 5.89 -49.03 3 3 1 48 281.445 2 ↓
Hi High (pH 8-9.5) 1.72 5.63 -6.37 2 3 0 46 280.437 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-isopropyl-azepan-2-one (6S,7R)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.72 5.89 -49.01 3 3 1 48 281.445 2 ↓
Hi High (pH 8-9.5) 1.72 5.56 -5.09 2 3 0 46 280.437 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-isopropyl-azepan-2-one (6S,7S)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.72 6.32 -57.61 3 3 1 48 281.445 2 ↓
Hi High (pH 8-9.5) 1.72 6.32 -6.21 2 3 0 46 280.437 2 ↓

Analogs

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Popular Name: (6R,7R)-6-amino-1-tert-butyl-7-(3-thienyl)azepan-2-one (6R,7R)-6-amino-1-tert-butyl-7-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 4.93 -60.32 3 3 1 48 267.418 2 ↓
Hi High (pH 8-9.5) 1.79 4.6 -5.64 2 3 0 46 266.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-tert-butyl-7-(3-thienyl)azepan-2-one (6R,7S)-6-amino-1-tert-butyl-7-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 3.98 -50.33 3 3 1 48 267.418 2 ↓
Hi High (pH 8-9.5) 1.79 3.72 -5.26 2 3 0 46 266.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-tert-butyl-7-(3-thienyl)azepan-2-one (6S,7R)-6-amino-1-tert-butyl-7-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 4.26 -50.83 3 3 1 48 267.418 2 ↓
Hi High (pH 8-9.5) 1.79 3.95 -5.43 2 3 0 46 266.41 2 ↓

Analogs

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Popular Name: (6S,7S)-6-amino-1-tert-butyl-7-(3-thienyl)azepan-2-one (6S,7S)-6-amino-1-tert-butyl-7-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 4.9 -60.3 3 3 1 48 267.418 2 ↓
Hi High (pH 8-9.5) 1.79 4.66 -5.28 2 3 0 46 266.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-tert-butyl-7-(2,5-dimethyl-3-thienyl)azepan-2-one (6R,7R)-6-amino-1-tert-butyl-7-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 6.59 -58.65 3 3 1 48 295.472 2 ↓
Hi High (pH 8-9.5) 2.23 6.29 -5.69 2 3 0 46 294.464 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-tert-butyl-7-(2,5-dimethyl-3-thienyl)azepan-2-one (6R,7S)-6-amino-1-tert-butyl-7-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 5.61 -49.84 3 3 1 48 295.472 2 ↓
Hi High (pH 8-9.5) 2.23 5.39 -6.22 2 3 0 46 294.464 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-tert-butyl-7-(2,5-dimethyl-3-thienyl)azepan-2-one (6S,7R)-6-amino-1-tert-butyl-7-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 5.59 -50.23 3 3 1 48 295.472 2 ↓
Hi High (pH 8-9.5) 2.23 5.32 -5.59 2 3 0 46 294.464 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-tert-butyl-7-(2,5-dimethyl-3-thienyl)azepan-2-one (6S,7S)-6-amino-1-tert-butyl-7-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 6.57 -57.65 3 3 1 48 295.472 2 ↓
Hi High (pH 8-9.5) 2.23 6.55 -6.4 2 3 0 46 294.464 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-isobutyl-7-(3-thienyl)azepan-2-one (6R,7R)-6-amino-1-isobutyl-7-(3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.73 5.68 -61.54 3 3 1 48 267.418 3 ↓
Hi High (pH 8-9.5) 1.73 5.19 -6.62 2 3 0 46 266.41 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-isobutyl-7-(3-thienyl)azepan-2-one (6R,7S)-6-amino-1-isobutyl-7-(3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.73 5.37 -49.66 3 3 1 48 267.418 3 ↓
Hi High (pH 8-9.5) 1.73 5.1 -5.93 2 3 0 46 266.41 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-isobutyl-7-(3-thienyl)azepan-2-one (6S,7R)-6-amino-1-isobutyl-7-(3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.73 5.19 -51.44 3 3 1 48 267.418 3 ↓
Hi High (pH 8-9.5) 1.73 4.88 -6.13 2 3 0 46 266.41 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-isobutyl-7-(3-thienyl)azepan-2-one (6S,7S)-6-amino-1-isobutyl-7-(3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.73 5.76 -61.47 3 3 1 48 267.418 3 ↓
Hi High (pH 8-9.5) 1.73 5.45 -5.59 2 3 0 46 266.41 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-isobutyl-azepan-2-one (6R,7R)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 7.27 -59.76 3 3 1 48 295.472 3 ↓
Hi High (pH 8-9.5) 2.17 6.53 -7.06 2 3 0 46 294.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-isobutyl-azepan-2-one (6R,7S)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 7.37 -49.87 3 3 1 48 295.472 3 ↓
Hi High (pH 8-9.5) 2.17 6.62 -6.71 2 3 0 46 294.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-isobutyl-azepan-2-one (6S,7R)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 6.8 -49.47 3 3 1 48 295.472 3 ↓
Hi High (pH 8-9.5) 2.17 6.06 -5.57 2 3 0 46 294.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(2,5-dimethyl-3-thienyl)-1-isobutyl-azepan-2-one (6S,7S)-6-amino-7-(2,5-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 7.15 -58.86 3 3 1 48 295.472 3 ↓
Hi High (pH 8-9.5) 2.17 7.19 -6.69 2 3 0 46 294.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-(2-methoxyethyl)-7-(3-thienyl)azepan-2-one (6R,7R)-6-amino-1-(2-methoxyethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.59 3.64 -55.01 3 4 1 57 269.39 4 ↓
Hi High (pH 8-9.5) 0.59 3.4 -5.73 2 4 0 56 268.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-(2-methoxyethyl)-7-(3-thienyl)azepan-2-one (6R,7S)-6-amino-1-(2-methoxyethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.59 3.67 -52.24 3 4 1 57 269.39 4 ↓
Hi High (pH 8-9.5) 0.59 3.41 -8.54 2 4 0 56 268.382 4 ↓

Parameters Provided:

ring.id = 461783
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 461783 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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