3D structure for N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide (DB07833)

10200651
  -OEChem-10051721093D

48 51  0     0  0  0  0  0  0999 V2000
    7.0547   -0.1879    0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -1.4814   -1.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -0.1475   -0.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -1.9380    0.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9306   -2.3989    0.9415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7370    1.1920    2.7984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    0.9346   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.5221   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    2.2716   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -0.0274   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    0.3464    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    2.6453   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570    0.5050    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    0.1410   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712    1.6826   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -0.2651   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    3.3313   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    0.1067    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465   -0.2572   -1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874   -0.6489    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -0.6899   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -0.3830   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7108   -1.3436    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9511    0.2511    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025   -1.2533   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3235    0.0149    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749   -1.4896   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9353   -0.8555    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1555   -1.2416    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1030    0.6641    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -1.0698    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    3.6819   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    0.7908    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    0.1502   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    2.0122    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    4.3203   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    3.1291   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    3.3979   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004    0.0691    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -0.5449   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    0.5350    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4729    0.9299    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839   -1.7815   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6526   -2.1671   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0040   -1.0499    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658   -0.8440    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586   -0.5785    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5814   -2.2235    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 21  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  2  0  0  0  0
  5 23  2  0  0  0  0
  6 30  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 29  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07833

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN=C(O1)C1=CC=C(C)C(=C1)C1=CC=C(C=C1)C(=O)NC1=CC(=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)

> <INCHI_KEY>
PMMLSQFPBFKLHH-UHFFFAOYSA-N

> <FORMULA>
C24H18N4O2

> <MOLECULAR_WEIGHT>
394.4253

> <EXACT_MASS>
394.14297584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.666087588599954e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
42.50986517384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,1'-biphenyl]-4-carboxamide

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.211148265666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.277850672855845

> <JCHEM_PKA_STRONGEST_BASIC>
-0.885638157461017

> <JCHEM_POLAR_SURFACE_AREA>
91.81

> <JCHEM_REFRACTIVITY>
127.95840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 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 N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide (DB07833)

Structure for N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide (DB07833)