3D structure for GBR-12879 (DB17028)

5974189
  -OEChem-10112212533D

63 66  0     0  0  0  0  0  0999 V2000
   -6.2267   -4.6025   -1.5078 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098    4.5132   -2.2153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.4044    1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216    0.2992    1.7153 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    1.1302    0.5396 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    1.7185    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -0.5304    1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    1.9608    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -0.2890    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    0.0692    2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    1.3595   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    0.4090    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    0.9227   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -0.1342    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793   -1.3342    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    1.1133    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -0.0155   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8562   -1.5345    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205    1.9214    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -2.2380   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891    1.4537   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -0.4653   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4464   -2.6386   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633    3.0698   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830   -3.3422   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318    2.6024   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6599   -3.5426   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    3.4102   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436   -0.2433    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7692   -1.1134   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505   -0.6690    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -1.5392   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6667   -1.3169   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087    2.3357    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    2.0659    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -1.5919    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -0.3261    2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    3.0220    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    1.7578   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -0.6376   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -0.9049    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.6189    3.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -0.9975    3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    2.4358   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    0.8937   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    1.4735    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    0.1866    3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029    1.4425    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    0.0528    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685   -0.4902   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4822   -0.8419    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8792    1.6721    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196   -2.0979   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    0.8351   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5182   -2.7954   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478    3.6997   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -4.0452   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809    2.8665   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1177    0.2380    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3253   -1.2939   -2.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4094   -0.5006    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339   -2.0437   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -1.6495   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 17  2  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 50  1  0  0  0  0
 18 23  1  0  0  0  0
 18 51  1  0  0  0  0
 19 24  1  0  0  0  0
 19 52  1  0  0  0  0
 20 25  2  0  0  0  0
 20 53  1  0  0  0  0
 21 26  2  0  0  0  0
 21 54  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 27  2  0  0  0  0
 23 55  1  0  0  0  0
 24 28  2  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 26 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17028

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C=C1)C(OCCN1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2/b7-4+

> <INCHI_KEY>
DASHZBBQOARCMQ-QPJJXVBHSA-N

> <FORMULA>
C28H30F2N2O

> <MOLECULAR_WEIGHT>
448.558

> <EXACT_MASS>
448.23261992

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7962966563636469

> <JCHEM_AVERAGE_POLARIZABILITY>
49.39431614221102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
6.118819504333334

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.592057947402615

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
131.3411

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$

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 GBR-12879 (DB17028)

Structure for GBR-12879 (DB17028)