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Analogs

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Popular Name: (7R)-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine (7R)-3,4,7,8,9,10-hexahydro-2H-b…

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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) -0.04 4.25 -48.2 3 3 1 46 220.292 0 ↓

Analogs

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Popular Name: (7S)-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine (7S)-3,4,7,8,9,10-hexahydro-2H-b…

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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) -0.04 4.25 -49.29 3 3 1 46 220.292 0 ↓

Analogs

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Popular Name: (7R)-N-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine (7R)-N-methyl-3,4,7,8,9,10-hexah…

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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) 1.31 6 -42.15 2 3 1 35 234.319 1 ↓

Analogs

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Popular Name: (7S)-N-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine (7S)-N-methyl-3,4,7,8,9,10-hexah…

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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) 1.31 5.99 -43.12 2 3 1 35 234.319 1 ↓

Analogs

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Popular Name: (7R)-N-ethyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine (7R)-N-ethyl-3,4,7,8,9,10-hexahy…

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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) 1.69 6.82 -40.72 2 3 1 35 248.346 2 ↓

Analogs

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Popular Name: (7S)-N-ethyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine (7S)-N-ethyl-3,4,7,8,9,10-hexahy…

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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) 1.69 6.82 -41.6 2 3 1 35 248.346 2 ↓

Analogs

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Popular Name: (7R)-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine (7R)-N-propyl-3,4,7,8,9,10-hexah…

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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) 2.19 7.58 -41.42 2 3 1 35 262.373 3 ↓

Analogs

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Popular Name: (7S)-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine (7S)-N-propyl-3,4,7,8,9,10-hexah…

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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) 2.19 7.59 -42.37 2 3 1 35 262.373 3 ↓

Analogs

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Popular Name: (7R)-7-chloro-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepine (7R)-7-chloro-3,4,7,8,9,10-hexah…

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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) 3.04 7.37 -6.52 0 2 0 18 238.714 0 ↓

Analogs

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Popular Name: (7S)-7-chloro-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepine (7S)-7-chloro-3,4,7,8,9,10-hexah…

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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) 3.04 7.37 -6.08 0 2 0 18 238.714 0 ↓

Analogs

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Popular Name: (7R)-7-bromo-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepine (7R)-7-bromo-3,4,7,8,9,10-hexahy…

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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) 3.17 7.45 -6.33 0 2 0 18 283.165 0 ↓

Analogs

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Popular Name: (7S)-7-bromo-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepine (7S)-7-bromo-3,4,7,8,9,10-hexahy…

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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) 3.17 7.45 -5.9 0 2 0 18 283.165 0 ↓

Parameters Provided:

ring.id = 151533
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 = 151533 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=151533&filter.purchasability=annotated

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