3D structure for N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- (DB08068)

46937120
  -OEChem-10051721143D

56 59  0     1  0  0  0  0  0999 V2000
   -5.1094   -2.7670   -1.3419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    0.7117    3.2046 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305    2.5302   -1.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -2.7988   -0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687    0.4453   -0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    0.7191   -0.3903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -1.2086    0.3444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5740    2.1065    1.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    0.4060    0.4303 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1306   -0.1851    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.5693   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504    1.2886   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7533    1.6501    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -0.4714    2.6672 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7161   -1.1611    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -1.1094    1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577    1.9719   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6858    1.6178   -2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -1.8195   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -1.5739   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -0.8410    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -2.6659   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -1.1997    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -3.0247   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -2.2916   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -0.3902    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0070    1.2840   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5490    2.1390   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5504    1.3058    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6028    2.9777   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0749    2.9237    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    1.3284    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581    0.4980    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -1.1118    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -1.3912   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291   -0.0486   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756    1.2225    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    2.5777    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    2.1994   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    0.5840   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -1.1118    3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -1.5449    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.7154   -2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    2.0972   -3.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    2.7124   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5704    1.0820   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -0.3930    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894    0.0113    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -3.2798   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -3.8784   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    0.2228    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662   -1.0654    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1545    2.1552   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2095    0.6822    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0409    3.6523   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8954    3.5575    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 47  1  0  0  0  0
  8 29  1  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08068

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(F)C[C@]([H])(CC(=C1)C(=O)NC1=CC=C(Cl)C(COC2=CN=CC=C2)=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1

> <INCHI_KEY>
YQJVDUKATDECHF-ICSRJNTNSA-N

> <FORMULA>
C23H25ClFN3O3

> <MOLECULAR_WEIGHT>
445.914

> <EXACT_MASS>
445.156847593

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7338930133737587

> <JCHEM_AVERAGE_POLARIZABILITY>
44.90433234562887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S)-N-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}-3-fluoro-5-(morpholin-4-yl)cyclohex-1-ene-1-carboxamide

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.8190344593333325

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.166677247353226

> <JCHEM_PKA_STRONGEST_BASIC>
7.428289015585386

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
118.97339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-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-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- (DB08068)

Structure for N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- (DB08068)