3D structure for [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE (DB08424)

5327067
  -OEChem-10051721203D

45 47  0     1  0  0  0  0  0999 V2000
    7.3171    1.7832   -0.3937 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    0.4742   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029    2.6533    0.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -3.6756   -0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816    5.2065    0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.2287    0.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    0.4527    1.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -2.2042   -0.9264 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -1.4379    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -1.3883   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -2.2556    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097    2.8457   -0.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4874   -2.5208    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    1.5882   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    0.2814    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -0.7559   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -1.0024   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -0.3113    1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -3.2548    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    4.0614   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -1.7475   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -3.0007    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -0.5928   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    1.6549    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707   -0.0838   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132    2.1641    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840    1.2948   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    3.0103   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    1.4309    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610    1.7225   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -0.2522   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    0.0124    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809   -4.2362    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    4.2461   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    3.9451    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269   -1.5537   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990   -3.7780    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -1.6702    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    2.3580    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -1.9049   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -3.1011   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -0.7600   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    3.2372    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252    3.4680    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    5.3292   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 44  1  0  0  0  0
  4 13  2  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08424

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(CO)COC1=CC(=CC=C1)C(=O)C1=C(N)N(N=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1

> <INCHI_KEY>
IJDQETGUEUJVTB-HNNXBMFYSA-N

> <FORMULA>
C19H18FN3O4

> <MOLECULAR_WEIGHT>
371.3623

> <EXACT_MASS>
371.128134284

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.533018600499344e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.60949784282844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-{3-[5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenoxy}propane-1,2-diol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
2.0933761309999994

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562425936840443

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624307301399394

> <JCHEM_PKA_STRONGEST_BASIC>
2.1923076033351907

> <JCHEM_POLAR_SURFACE_AREA>
110.60000000000001

> <JCHEM_REFRACTIVITY>
97.8833

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-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 [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE (DB08424)

Structure for [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE (DB08424)