3D structure for (6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)acetic acid

22181639
  -OEChem-02042012093D

23 24  0     0  0  0  0  0  0999 V2000
   -1.9230    2.6110    0.0442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -0.7179   -0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -1.1448    0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -0.8435   -1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    0.7798   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -0.6015    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    0.6970   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -1.4474    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -0.9374    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.0641    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -0.4548   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    1.7037   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    1.3730    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -0.3003    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -0.7811   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -1.8216    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -2.2573   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -1.9507    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    1.6295   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    2.7067   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036    0.5293    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -1.1137    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -1.4562   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02986

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=C(Cl)C=C2NC(=O)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8ClNO3/c11-7-4-8-6(2-9(13)12-8)1-5(7)3-10(14)15/h1,4H,2-3H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
GXUUMUNKZDELCQ-UHFFFAOYSA-N

> <FORMULA>
C10H8ClNO3

> <MOLECULAR_WEIGHT>
225.63

> <EXACT_MASS>
225.0192708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00026698304011691683

> <JCHEM_AVERAGE_POLARIZABILITY>
20.972238268153514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)acetic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.3138431526666667

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.105059206070655

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.573400361694849

> <JCHEM_PKA_STRONGEST_BASIC>
-5.503306816180055

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
55.69730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-chloro-2-oxo-1,3-dihydroindol-5-yl)acetic acid

> <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 (6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)acetic acid

Structure for (6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)acetic acid