3D structure for (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate (DB08498)

46937155
  -OEChem-10051721213D

41 43  0     1  0  0  0  0  0999 V2000
    2.8029    4.5444    0.6614 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -1.4346    0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -2.5062   -0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549    1.4226    1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714   -0.3516   -0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    2.8549    1.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -2.4549    2.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -0.7228    0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430    1.2475    0.6148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -0.3288    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -1.1060   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.6530    0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6544   -0.7697   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    0.6694   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -1.4143   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -2.3277   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.9579    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959   -1.9970   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555    0.0406   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -2.7724   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    1.8576    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.7018   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384    1.7858    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    3.0783   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    1.9224   -2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    3.1107   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -2.3010    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -3.0538    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -0.4625    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291    0.1658    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -3.0024   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -2.3672   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -3.7241   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    1.8338    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -0.2152   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726    1.8002    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    1.9476   -3.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    4.0545   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147   -2.3547    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -3.7428    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -3.6339   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 27  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 25  2  0  0  0  0
 22 35  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08498

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1

> <INCHI_KEY>
OVSAMUIBGQSLDC-INIZCTEOSA-N

> <FORMULA>
C19H13ClN2O6

> <MOLECULAR_WEIGHT>
400.769

> <EXACT_MASS>
400.046213865

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9685109169461757

> <JCHEM_AVERAGE_POLARIZABILITY>
37.06750915326146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(S)-(3-chlorophenyl)[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.6051436069999996

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.11709103588584

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.513738928095249

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002503561480599

> <JCHEM_POLAR_SURFACE_AREA>
118.64000000000001

> <JCHEM_REFRACTIVITY>
99.13570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-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 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate (DB08498)

Structure for (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate (DB08498)