3D structure for 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid (DB08299)

9999276
  -OEChem-10051721183D

41 44  0     0  0  0  0  0  0999 V2000
    6.8991    1.3578   -1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087    3.6219    0.7609 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0845    2.5926    2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271    1.9400    1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -0.0611   -0.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.3495   -0.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    2.7909    1.0797 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.5881   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.9097   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -2.7558    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.9069    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    0.3810   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -2.2475    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -0.3163    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -4.1011    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    1.1124    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386    0.5794   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -0.2966   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    0.2382    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    2.0447    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -4.5633    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    1.5115   -2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549    0.2746   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    0.8096    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    0.8279    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -3.6548    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496    2.2443   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850    1.4239    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -2.8910    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -4.7953    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    0.9414    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    0.0162   -2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -0.7230   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    0.2328    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -5.6000    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046    1.6667   -3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    0.2677   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    1.2353    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150   -3.9599    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131    2.9616   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928    1.7618   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 41  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4 28  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 26  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 32  1  0  0  0  0
 18 23  1  0  0  0  0
 18 33  1  0  0  0  0
 19 24  2  0  0  0  0
 19 34  1  0  0  0  0
 20 27  2  0  0  0  0
 21 26  1  0  0  0  0
 21 35  1  0  0  0  0
 22 27  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 28  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB08299

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=NC(C2=CC=CC(=C2)[N+]([O-])=O)=C2N=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)

> <INCHI_KEY>
QTNUWEKKZHSUQO-UHFFFAOYSA-N

> <FORMULA>
C21H13N3O4

> <MOLECULAR_WEIGHT>
371.3456

> <EXACT_MASS>
371.090605919

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990636918218255

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08713393072418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.576946517000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9369879752983294

> <JCHEM_PKA_STRONGEST_BASIC>
1.6767693619635593

> <JCHEM_POLAR_SURFACE_AREA>
106.22

> <JCHEM_REFRACTIVITY>
100.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-03 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-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid (DB08299)

Structure for 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid (DB08299)