3D structure for [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid (DB07837)

11952989
  -OEChem-10051721093D

47 51  0     0  0  0  0  0  0999 V2000
   -5.8672    4.4757    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    3.6404    0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -4.3645   -0.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -4.0460   -0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -2.2549   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -2.2583   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -3.5829   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972   -1.7013    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -1.2752    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -1.1641   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -0.7420    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -3.5700   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -3.0600   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535    1.4849   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    0.5421   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    1.1200    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -0.7142    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -0.5473   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -1.1006    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771    0.9662    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129   -0.1767    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    0.3503    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    0.5173   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    2.7818   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    2.1056    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072    2.0627    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    3.7054   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    3.3466   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9649    3.4592    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   -0.2339    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -4.0148   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -5.3726   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -3.4481   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    0.8352   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -1.1819    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -0.8836   -2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -2.0785    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -0.4761    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326    0.6922    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    0.9901   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    3.0850   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135    1.9869    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578    2.1077   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508    1.8040    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    4.7051   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582    4.0662   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314    5.3513    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 47  1  0  0  0  0
  2 29  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  2  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  2  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 29  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07837

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=CC=C(C=C1)C1=CNC2=NC=C(C=C12)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H18N2O2/c28-24(29)11-16-5-7-18(8-6-16)23-15-27-25-22(23)13-21(14-26-25)20-10-9-17-3-1-2-4-19(17)12-20/h1-10,12-15H,11H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
SWXKLXXVFMYMDP-UHFFFAOYSA-N

> <FORMULA>
C25H18N2O2

> <MOLECULAR_WEIGHT>
378.4226

> <EXACT_MASS>
378.13682783

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9940341240386896

> <JCHEM_AVERAGE_POLARIZABILITY>
42.19669203943744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[5-(naphthalen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl}acetic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.039175878559483

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.16204235705189

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.781109848663409

> <JCHEM_PKA_STRONGEST_BASIC>
2.9522030420619374

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
112.97039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-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 [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid (DB07837)

Structure for [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid (DB07837)