3D structure for (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one (DB08747)

44574544
  -OEChem-10051721263D

52 55  0     1  0  0  0  0  0999 V2000
    2.1186    2.1548    2.4793 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6929    2.9470   -2.1801 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    2.7599    1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -3.2736   -2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    0.0679    3.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -0.6336    1.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -1.4037   -1.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555    0.4864   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -0.2979   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101    1.8725   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -0.3271   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    0.6531    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    0.6914    0.8104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2849    1.8190    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3758    0.6345   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092   -0.2538    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    1.2740    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -1.6398    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -1.9573   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -0.8169    2.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -2.9282   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -2.2886    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    1.9454    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.1199   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -3.5674   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -3.2467    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -2.2001    3.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    2.4627    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    1.6375   -2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    2.3088   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    0.1239   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -1.3264   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253    2.4123    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    2.4679   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    1.3683    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750    1.2047   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833   -0.3444   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122    1.1580   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038    0.3008    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -0.3931    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040   -1.2467    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -1.8872   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -2.0105    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.6364   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -4.3120   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -3.7263    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -2.3176    4.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -2.9925    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -2.3093    3.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    2.9864    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    1.5154   -3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   -3.9510   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  1  0  0  0  0
  4 52  1  0  0  0  0
  5 20  2  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 43  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08747

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JJTPPGUNMJMPLY-QFIPXVFZSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(N(C(C)=O)C2=CC=CC(O)=C2NC2=C1C(=O)CC(C)(C)C2)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1

> <INCHI_KEY>
JJTPPGUNMJMPLY-QFIPXVFZSA-N

> <FORMULA>
C23H22Cl2N2O3

> <MOLECULAR_WEIGHT>
445.338

> <EXACT_MASS>
444.100747994

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9973082793613726

> <JCHEM_AVERAGE_POLARIZABILITY>
44.95691937191425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-9-acetyl-10-(2,4-dichlorophenyl)-4-hydroxy-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.104528565

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.532625561724618

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.573661391459455

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9776143545248561

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
120.12389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one (DB08747)

Structure for (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one (DB08747)