3D structure for (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE (DB07035)

5459348
  -OEChem-10051720553D

37 38  0     0  0  0  0  0  0999 V2000
    1.4224   -2.8483   -1.6287 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    0.1100   -0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -2.3440   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -0.1850    0.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4047    0.5194   -0.9371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    1.1434    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.4413    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    1.0110    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -0.0206   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -1.1867   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    3.2848   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    2.0742    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -1.3094   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.2125    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429   -0.1061   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -0.6476    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -0.4357    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -0.9774    2.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -0.8714    1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -0.3261    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521    0.4155   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579    0.4710   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    2.2801    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    3.0141    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -0.2369    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    4.2263   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    2.7711   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    3.5315   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    2.1781    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    1.8011    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    3.0635    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.2185   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -0.7523    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -1.3155    3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.1314    2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -0.8911    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487    1.0187   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07035

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C(C)NC(=O)C(I)=C1OC1=CC=CC(\C=C\C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+

> <INCHI_KEY>
XMFUXIRAVPMVRS-FNORWQNLSA-N

> <FORMULA>
C17H15IN2O2

> <MOLECULAR_WEIGHT>
406.2177

> <EXACT_MASS>
406.017821154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00045243324919741544

> <JCHEM_AVERAGE_POLARIZABILITY>
35.49921107037034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]phenyl}prop-2-enenitrile

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.684844916333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.344248951358631

> <JCHEM_PKA_STRONGEST_BASIC>
-4.74431826048589

> <JCHEM_POLAR_SURFACE_AREA>
62.12

> <JCHEM_REFRACTIVITY>
98.22980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-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 (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE (DB07035)

Structure for (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE (DB07035)