3D structure for 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide (DB07729)

6470990
  -OEChem-10051721083D

31 33  0     0  0  0  0  0  0999 V2000
    6.5843    0.1224    0.8345 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    2.0779   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    0.1764   -0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -0.0252    0.0757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364   -1.8172    0.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543   -1.2014    0.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754   -2.2905    0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215    0.7124   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.4047    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -0.1317    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    2.0928   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -0.0101   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    1.7851   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    0.8560   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    2.6292   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.4639    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    0.4812    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.2997   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -0.3390    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -2.1199   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -1.6396   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -1.2064    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.8334    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    2.8162   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    2.2379   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    3.7041   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.4901    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -1.7029   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -3.1295   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115   -2.2772   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0665   -1.2637    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07729

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC(=CC=C1)C(=O)NC1=CC=CC(=C1)C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)

> <INCHI_KEY>
GAKOBKPDJJGRIL-UHFFFAOYSA-N

> <FORMULA>
C14H10FN5O

> <MOLECULAR_WEIGHT>
283.2605

> <EXACT_MASS>
283.086938172

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9981147440882358

> <JCHEM_AVERAGE_POLARIZABILITY>
27.236210756751536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.4883926309999995

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.652222989862722

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.276192682390657

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9171417788592843

> <JCHEM_POLAR_SURFACE_AREA>
83.56

> <JCHEM_REFRACTIVITY>
89.17010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-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 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide (DB07729)

Structure for 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide (DB07729)