3D structure for 1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane (DB02617)

5289140
  -OEChem-10051719593D

44 45  0     1  0  0  0  0  0999 V2000
    0.0724   -0.4269   -2.5740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -4.8766    0.2986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    1.6039    1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    1.5260   -0.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.7873    0.7611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    1.0738    0.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1526    1.4763   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    0.8338    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    1.7785   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949    1.1490   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -0.4433    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    0.4848    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2267    0.8012   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -1.1655   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -1.0331    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.5136   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    2.2681    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -2.5472   -0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650   -2.4148    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3918    0.0886    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -3.1717    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    0.6939   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    1.3229   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    2.5636   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -0.2558    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    1.1698    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    1.5889   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8668   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433    2.2359   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.8228   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761    0.8062    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181   -0.6018    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    2.5695    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4011    1.8830   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2069    0.5210   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -0.4844    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -0.2187   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.1378    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -3.1392   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -2.8884    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2699   -0.9976    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3330    0.3533   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4665    0.3702    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    0.0935   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 22  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02617

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCC[C@](O)(CN1C=CN=C1)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/t17-/m0/s1

> <INCHI_KEY>
WJBNLGBHMWNHRZ-KRWDZBQOSA-N

> <FORMULA>
C17H22Cl2N2O

> <MOLECULAR_WEIGHT>
341.275

> <EXACT_MASS>
340.11091875

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.22859692518748234

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84095837736146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(2,4-dichlorophenyl)-1-(1H-imidazol-1-yl)octan-2-ol

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.962053110000001

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.410203018104326

> <JCHEM_PKA_STRONGEST_BASIC>
6.4717899243769965

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
91.66039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane (DB02617)

Structure for 1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane (DB02617)