3D structure for 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE (DB06953)

5287467
  -OEChem-10051720533D

50 53  0     1  0  0  0  0  0999 V2000
    5.3753    2.2130    1.6530 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -4.9863    0.4293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0920    1.5442    0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    3.8404   -0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    4.1172   -2.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    1.2744    1.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148   -3.8895    0.7018 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199   -0.2927   -0.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    1.8130    0.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7746    2.8662   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    0.5760    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    0.6639    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    0.4126    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066    3.0226   -1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -0.6364   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    0.1492    1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.1543   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386    4.5863   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    4.0884    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.5344   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -1.0077    1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -1.3112   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -0.8145   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -1.7379    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    0.0507    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -2.6922    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -1.2412   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    1.0700    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -3.5571   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -2.1063   -2.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -3.2643   -1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653   -2.9236    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -0.1386   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558    2.2731    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.2804    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    1.1395    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    2.4314   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    0.7067    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.1643   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    5.4540   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    4.9221    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    3.1907    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    4.3430    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -1.3279    2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -1.8637   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.6278   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -2.9223    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -0.3415   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -1.8775   -3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -3.9288   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  2  0  0  0  0
  6 13  1  0  0  0  0
  6 28  2  0  0  0  0
  7 32  3  0  0  0  0
  8 33  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 32  1  0  0  0  0
 25 28  1  0  0  0  0
 25 33  1  0  0  0  0
 26 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 30  2  0  0  0  0
 27 48  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06953

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](OCC1=NC(Cl)=C(C=C1C1=CC(Cl)=CC=C1)C#N)(C1=CN=CN1C)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1

> <INCHI_KEY>
JVWHVGIRXILXMU-XMMPIXPASA-N

> <FORMULA>
C25H17Cl2N5O

> <MOLECULAR_WEIGHT>
474.341

> <EXACT_MASS>
473.081015605

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09554227679134587

> <JCHEM_AVERAGE_POLARIZABILITY>
47.577614380039876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-(3-chlorophenyl)-6-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}pyridine-3-carbonitrile

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.034426755

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.023807314745604

> <JCHEM_POLAR_SURFACE_AREA>
87.52

> <JCHEM_REFRACTIVITY>
128.8207

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

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 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE (DB06953)

Structure for 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE (DB06953)