3D structure for N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide (DB07835)

24856363
  -OEChem-10051721093D

50 53  0     0  0  0  0  0  0999 V2000
   -5.8430    0.4416   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.9141   -1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    1.8057    0.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248    0.2455    0.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    1.8913    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854    1.9089   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    2.2181   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    3.0167    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068    3.8971   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    4.3683    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    0.5864    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    0.5806   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.4923   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821   -0.5536   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   -0.7326   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -0.3466   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -1.4350    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -1.8490    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -1.1941   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -2.7303    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -0.7661    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.9301   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -2.9374    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -0.9968    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -1.1607   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -3.9213    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025    2.7030    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7819    0.9711   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183    2.7291   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    3.2461    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    1.4834    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887    2.9138    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5354    3.6341   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653    4.3572   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695    4.4219    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    5.1470    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6211   -0.2281    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    0.6558    2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    1.8688    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    0.6387    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827    0.6508   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -2.0315    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -0.6487    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.9037   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -3.9394    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -1.0271    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -1.3122   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086   -4.8558    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -3.8714    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -3.9919   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 39  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 18 42  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07835

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1C1=CC=C(C=C1)C(=O)NCC1CC1)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)

> <INCHI_KEY>
BOPSUAHGQHFKGG-UHFFFAOYSA-N

> <FORMULA>
C22H24N2O2

> <MOLECULAR_WEIGHT>
348.4382

> <EXACT_MASS>
348.183778022

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3737247853360097e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
40.4053260470309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-cyclopropyl-N4'-(cyclopropylmethyl)-6-methyl-[1,1'-biphenyl]-3,4'-dicarboxamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.5286670973333343

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.531916768043146

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.784062970989611

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4602251522243808

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
103.33879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide (DB07835)

Structure for N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide (DB07835)