3D structure for Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid (DB03982)

447411
  -OEChem-10051720263D

38 40  0     0  0  0  0  0  0999 V2000
   -1.4453    1.7903    2.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    0.2338   -2.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.7358   -1.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    3.5527    2.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    2.3792    0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    0.3665    0.3963 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    0.2082   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -0.4607   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -0.5894   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -0.6371    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.7429   -1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -1.0048    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.0456   -2.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -0.5040   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    0.6159   -2.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -1.2584   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -1.6607    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    1.5123    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -1.6661    1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -1.7926    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -1.4764   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -2.6333    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595   -2.5411    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    0.5960   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    2.5367    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    1.2936   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.8425    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -0.1313   -3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    1.0383   -3.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -1.3681   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -1.7496    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -2.0601    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -2.3023    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -1.4264   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -3.4565    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389   -3.2954    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    0.9788   -3.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    4.2323    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 24  1  0  0  0  0
  2 37  1  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 38  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 19  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 21  2  0  0  0  0
 14 24  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03982

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C(=O)N(C1=CC=CC=C1C(O)=O)C1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)

> <INCHI_KEY>
WQWCUHJIERBOSM-UHFFFAOYSA-N

> <FORMULA>
C19H13NO5

> <MOLECULAR_WEIGHT>
335.3102

> <EXACT_MASS>
335.079372531

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9996907487616657

> <JCHEM_AVERAGE_POLARIZABILITY>
32.282194088735594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-carboxy-N-(naphthalen-1-yl)formamido]benzoic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.339634510333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5028986340109904

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.518037399112767

> <JCHEM_PKA_STRONGEST_BASIC>
-6.664858419910513

> <JCHEM_POLAR_SURFACE_AREA>
94.91000000000001

> <JCHEM_REFRACTIVITY>
89.31580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-03 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 Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid (DB03982)

Structure for Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid (DB03982)