3D structure for 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE (DB08159)

5288720
  -OEChem-10051721153D

40 43  0     0  0  0  0  0  0999 V2000
    2.8686    2.5509    0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -3.0845   -0.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071   -1.6579    0.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752   -1.8037    1.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -0.7952   -0.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    0.4425   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    0.5926    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    1.7500   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488   -0.8970   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -0.5348    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    2.7023    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -1.8004   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    2.0206    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -1.9589   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -1.1641    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    2.1852   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -0.4167    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    4.0513    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -2.9256   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -1.3185   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    3.5458   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    4.4720   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927   -1.5396    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -2.7913    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -1.6252    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -0.0840   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -1.7749   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -0.3588    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -2.0741    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    1.5389   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    0.5408    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    4.7561    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -3.9131   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -2.1347   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126   -0.3890   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    3.8861   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    5.5197    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220   -1.4349    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -3.6626    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8199   -1.8457    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 25  1  0  0  0  0
  3 40  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 25  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08159

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCN1C2=C(C(=O)C3=CC=CC=C23)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)

> <INCHI_KEY>
AHIJTWCJGCWHMT-UHFFFAOYSA-N

> <FORMULA>
C20H15NO4

> <MOLECULAR_WEIGHT>
333.3374

> <EXACT_MASS>
333.100107973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994668149891963

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83835564927739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5,11-dioxo-5H,6H,11H-indeno[1,2-c]isoquinolin-6-yl}butanoic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.1215480189999996

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7271095534595693

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2398824840082145

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
93.31289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 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-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE (DB08159)

Structure for 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE (DB08159)