3D structure for (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid (DB07808)

7100107
  -OEChem-10051721093D

26 27  0     1  0  0  0  0  0999 V2000
   -1.5297    2.6177   -0.6109 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -2.3095    0.6831 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    1.5235    1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -1.7942   -0.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5314    1.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    0.4084   -0.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -0.1034   -1.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3960    0.3976   -0.2712 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6501   -0.9124   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -0.5977   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.3957    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    0.2811   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096    1.4062   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -0.9741   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -1.1042    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    1.2759    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    0.0207    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    0.3964   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    1.2267   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -1.8312   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -0.9506   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    1.3554   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    1.5150    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.8900   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828    2.1519    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909   -0.0809    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07808

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C[C@@]1([H])C(=O)NC1=CC(F)=CC=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1

> <INCHI_KEY>
QTWGHTBKFVANGX-RQJHMYQMSA-N

> <FORMULA>
C11H9F2NO3

> <MOLECULAR_WEIGHT>
241.1909

> <EXACT_MASS>
241.055049569

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996903901434141

> <JCHEM_AVERAGE_POLARIZABILITY>
20.45968562846493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.4989007919999997

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.609602767393854

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5241240554322126

> <JCHEM_PKA_STRONGEST_BASIC>
-4.462464622850774

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
54.992900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-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 (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid (DB07808)

Structure for (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid (DB07808)