3D structure for N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide (DB08499)

24883488
  -OEChem-10051721213D

49 51  0     0  0  0  0  0  0999 V2000
   -2.7546    3.4229    1.3072 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    3.7968    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436   -2.6794    2.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -0.9321   -2.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -1.2994    1.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -0.3050   -1.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -0.4727   -2.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -2.2007    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -0.8854   -0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    0.3867    0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -1.3778   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -1.4699    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -1.9561    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -2.7305    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -1.4197    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -1.6204   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -1.8073    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -2.0495    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -2.5488    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.0251   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -1.2161    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775   -0.3776   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    1.4431   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -0.7650   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    2.1067    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    3.1486    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    1.8212   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    3.5268   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    2.8631   -2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703    3.0436    2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    3.5792    2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148   -3.4858    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -3.1242   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -1.0323    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646   -1.5882   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -1.5482   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -1.8863    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -2.3054    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -2.1176   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    0.1814    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390   -0.7119   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    1.8090    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    1.3559   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    4.3375   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    3.1585   -3.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996    3.1372    2.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944    1.9866    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    3.0397    3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    4.6484    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 24  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 41  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 22  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08499

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FCCOC1=CC=CC(NC(=O)CCC(=O)NC2=CC=C3C(=O)NC(=O)C(=O)C3=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)

> <INCHI_KEY>
DQXBKUVWJSZHSI-UHFFFAOYSA-N

> <FORMULA>
C21H18FN3O6

> <MOLECULAR_WEIGHT>
427.3825

> <EXACT_MASS>
427.117963528

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9580926126898759

> <JCHEM_AVERAGE_POLARIZABILITY>
41.677123538738904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.093275302333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.417100927362158

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6408881762576835

> <JCHEM_PKA_STRONGEST_BASIC>
-4.05086891835402

> <JCHEM_POLAR_SURFACE_AREA>
130.67

> <JCHEM_REFRACTIVITY>
109.35329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 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 N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide (DB08499)

Structure for N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide (DB08499)