3D structure for N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE (DB08240)

87517
  -OEChem-10051721173D

38 40  0     0  0  0  0  0  0999 V2000
   -7.3858    0.7812    0.1461 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -3.1054   -0.2639 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -1.5152   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    2.2731   -0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -3.4038    1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -3.7451   -0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -3.5969   -1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    0.3189    0.1969 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    1.4401    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    0.0721    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.8058   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -0.5395   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    1.7903   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.9054   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    2.4175    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919   -0.2783    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    1.2078   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    2.0511    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    0.7060    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    0.4298    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    1.5360   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -0.5706    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    1.6452   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628   -0.4613    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703    0.6466    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    2.8427   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -1.9457   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238    3.4751    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -1.3233    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    2.8169    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168    0.4216    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -0.5141    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    2.3488   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   -1.4379    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482    2.5137   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604   -1.2473    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -4.3088    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -4.7162   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3 12  1  0  0  0  0
  4 17  2  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08240

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)OC1=C(C=C2C=CC=CC2=C1)C(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)

> <INCHI_KEY>
RQAQWBFHPMSXKR-UHFFFAOYSA-N

> <FORMULA>
C17H13ClNO5P

> <MOLECULAR_WEIGHT>
377.716

> <EXACT_MASS>
377.02198675

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7947753127534707

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53873305138359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.701221587333333

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.713000519937001

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7435991807188695

> <JCHEM_PKA_STRONGEST_BASIC>
-4.380766899993109

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
95.7003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE (DB08240)

Structure for N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE (DB08240)