3D structure for 6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one (DB01640)

5287540
  -OEChem-11051912243D

54 57  0     1  0  0  0  0  0999 V2000
    1.4852    4.5559    0.0755 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -1.7855   -0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0149    0.6449   -1.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.8602    1.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390   -0.7016   -1.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0353   -0.4984   -1.4693 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -2.7270   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -3.7830   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -1.5517    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -1.2499    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -3.1436   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -2.0518   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472    0.6754    0.8665 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1645   -0.1298    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -0.1375   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819    1.4116    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -0.6845    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -0.3289    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    1.1618    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054   -0.2415    1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -0.5299    1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -0.6588   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -0.3529    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -0.4819   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457    0.4830   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    2.0382    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191    1.4686   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.2380   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    2.6683   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    3.5531   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357   -3.2241    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -2.4008   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -4.2965    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -4.5423   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -2.7080   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -3.9040   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374    1.4194    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915   -0.3884    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    0.0170    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.3447    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    2.2070   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9446    1.8719    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3989    0.3471    2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -0.9656    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0844   -0.8242    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -0.5437    2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.6788   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -0.2243    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -0.4389   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3841   -1.1135   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    1.7954    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    0.7977   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413    2.9148   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    4.4827   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3 25  2  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6 25  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01640

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]1CC(=O)NN=C1C1=CC=C(NC2=C(CC3=CC(I)=CC=C3)C(=O)CCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m1/s1

> <INCHI_KEY>
QNURTFDBHAQRSI-OAHLLOKOSA-N

> <FORMULA>
C24H24IN3O2

> <MOLECULAR_WEIGHT>
513.3707

> <EXACT_MASS>
513.091320447

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.739243806686446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.568487301333334

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.375386125520198

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.787394251852092

> <JCHEM_PKA_STRONGEST_BASIC>
3.0926539615876534

> <JCHEM_POLAR_SURFACE_AREA>
70.56

> <JCHEM_REFRACTIVITY>
129.94299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one

> <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 6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one (DB01640)

Structure for 6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one (DB01640)