3D structure for 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide (DB07040)

10038928
  -OEChem-10051720553D

28 30  0     0  0  0  0  0  0999 V2000
    5.6112   -1.0493   -0.0104 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.6614   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -2.4247    0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890   -1.0997    1.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    1.7946    0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279    2.0221    0.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616   -1.0740   -1.1969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -0.3953    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -0.4638    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -1.2033    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    0.9895    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    0.9298   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -0.9894    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -0.1809    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455   -1.1398    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    1.1915    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    1.6549   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -0.4100   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    0.9847   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -0.7982    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -2.0712    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -2.2250    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    2.7415   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    1.5496   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624    3.0214    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    1.6853   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -0.8528   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756   -1.5101   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 20  2  0  0  0  0
  5 11  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07040

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1=C(N)N=C2OC3=C(C=C(F)C=C3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8FN3O3/c14-5-1-2-9-6(3-5)10(18)7-4-8(12(16)19)11(15)17-13(7)20-9/h1-4H,(H2,15,17)(H2,16,19)

> <INCHI_KEY>
GCHMLYYPYFXLQB-UHFFFAOYSA-N

> <FORMULA>
C13H8FN3O3

> <MOLECULAR_WEIGHT>
273.2193

> <EXACT_MASS>
273.054969342

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4985422639463157e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.05980319748121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.7452991299999998

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.44505514182765

> <JCHEM_PKA_STRONGEST_BASIC>
2.1862202612314756

> <JCHEM_POLAR_SURFACE_AREA>
108.3

> <JCHEM_REFRACTIVITY>
69.2816

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-01 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 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide (DB07040)

Structure for 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide (DB07040)