3D structure for N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide (DB07834)

21078798
  -OEChem-10051721093D

47 50  0     0  0  0  0  0  0999 V2000
    4.9711    0.8308    1.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524   -0.6992   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798   -0.2688   -0.9456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -2.2289    0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -2.8950    0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.8722   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890   -1.9228    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335   -2.1625   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2925   -0.5575   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    0.4154    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    0.6068    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    0.6557   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    0.7417    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    0.9741    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    1.1660   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    0.8392   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    0.9253    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    2.4452   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    0.0467    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.2066   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    2.6052   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    1.4859   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    3.6684   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -0.9504    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565   -1.9630    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7188   -2.0930   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -2.6919   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504   -0.9996    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6483   -2.7741    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967   -3.1750   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7842   -1.3960   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    0.2633   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -0.5845   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -0.6600   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    0.5866   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    0.7022    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    0.8824   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    1.0283    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -0.9504    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239    3.5943   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1816    1.6500   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    3.7320    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    3.6687   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    4.5842   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0153   -3.1457    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1306   -1.6501   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1633   -1.5875    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 26  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07834

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN=C(O1)C1=CC=C(C)C(=C1)C1=CC=C(C=C1)C(=O)NCC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)

> <INCHI_KEY>
FOHZGCHKLPIBBX-UHFFFAOYSA-N

> <FORMULA>
C21H21N3O2

> <MOLECULAR_WEIGHT>
347.4103

> <EXACT_MASS>
347.163376931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.515471880697534e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08024867306146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.118060905000001

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.906274464550611

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4847496095790743

> <JCHEM_POLAR_SURFACE_AREA>
68.02000000000001

> <JCHEM_REFRACTIVITY>
112.62040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-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-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide (DB07834)

Structure for N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide (DB07834)