3D structure for 6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine (DB01988)

4369379
  -OEChem-10051719463D

62 67  0     1  0  0  0  0  0999 V2000
    2.4286    2.0697   -0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    2.9061   -0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.6719    0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    2.3467    0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -3.8543   -1.5396 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.4947    0.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3703    1.3557    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    3.4538   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    3.5251   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.8650    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    1.7341   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   -0.6312    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.4303   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915   -1.4184    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389   -1.2077   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    0.0992   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    1.0864   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -2.8064    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799   -2.5956   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.8651   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -1.2505   -0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -3.3949    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    0.4440    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    1.0721   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691    0.2245    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618    0.4353   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -2.2109    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -1.5880   -2.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455    0.8592   -1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -0.1990    2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1472    0.2157   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -3.4874   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   -2.8925   -2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9630   -0.4123    2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7424   -0.2055    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    0.9901   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.2963    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    1.7604    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    4.0900    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    3.8429   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    3.0377   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    4.5748   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    2.9780   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    1.1427    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148    1.2477    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -0.3114   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973   -0.9737    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -0.5949   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -3.4288    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4757   -3.0540   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -4.4755    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    0.2841    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    1.4007   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -1.9849    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -0.8656   -3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351    1.0273   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956   -0.3673    3.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7760    0.3712   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -4.2738    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -3.2078   -3.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4271   -0.7401    3.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8150   -0.3718    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 43  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  2  0  0  0  0
  5 32  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 46  1  0  0  0  0
 14 18  1  0  0  0  0
 14 47  1  0  0  0  0
 15 19  2  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 29  2  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 27 54  1  0  0  0  0
 28 33  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 34  1  0  0  0  0
 30 57  1  0  0  0  0
 31 35  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 35  2  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01988

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C([C@H]1CN(CCN1)C1=NN=C(C2=CC3=CC=CC=C3C=C2)C(=C1)C1=CC=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/t27-/m0/s1

> <INCHI_KEY>
WFSFNKVFXLIZIY-MHZLTWQESA-N

> <FORMULA>
C30H27N5

> <MOLECULAR_WEIGHT>
457.5689

> <EXACT_MASS>
457.226645889

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9896930317615248

> <JCHEM_AVERAGE_POLARIZABILITY>
52.093883377481156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3S)-3-benzylpiperazin-1-yl]-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
5.4673832393333335

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.86702393201888

> <JCHEM_POLAR_SURFACE_AREA>
53.94

> <JCHEM_REFRACTIVITY>
142.4934

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine (DB01988)

Structure for 6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine (DB01988)