3D structure for 1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol (DB03802)

5287617
  -OEChem-10051720223D

66 71  0     1  0  0  0  0  0999 V2000
   -4.9431    5.1385    0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101   -0.1687    0.6300 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.0786    0.0252    0.2693 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2396   -1.0860    0.2123 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.3459    0.8487   -0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2991    1.1193   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789    0.3967   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259    0.2394    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896   -0.4198    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6893    1.5153   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    0.4816    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -0.9147    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    0.0172    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031   -0.0076   -0.5847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0911    0.0010   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -0.2627   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    0.2890    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    1.3647   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615   -0.7398    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769    0.3777    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -0.2708   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.2810    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    1.5474    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313   -2.4231   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    2.4729   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    2.8194    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391    3.7361   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833    3.9096   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -3.3286    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -2.9203   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -4.6615    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -4.2533   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -5.1239   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019    1.7882    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    1.9185   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    0.2246   -2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    1.2239   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -0.4596   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310   -0.5500    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407    1.1473    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.4908    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   -1.1857    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435    2.4974   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    1.6087   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4160   -0.4610   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1771    0.8215    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -1.9038    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -1.0332    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -0.2134   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.4919   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.5272    2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -0.4507    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -1.5906    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528    0.6946    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312    0.0019    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106   -0.4931   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    0.5212    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    2.3584   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953    2.9513    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    4.5780   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -3.0002    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -2.2761   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -5.3384    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -4.6148   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -6.1617   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539    5.0745    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 66  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  6 10  1  0  0  0  0
  6 35  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 11  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 49  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 16 50  1  0  0  0  0
 17 22  2  0  0  0  0
 17 51  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 25 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 61  1  0  0  0  0
 30 32  2  0  0  0  0
 30 62  1  0  0  0  0
 31 33  2  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03802

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCCCN1CCN(C2)C1=CC=C(C=C1)[C@@]1([H])N(CCC2=CC(O)=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29+/m0/s1

> <INCHI_KEY>
ZGHFWBDHZZKWSI-LITSAYRRSA-N

> <FORMULA>
C29H33N3O

> <MOLECULAR_WEIGHT>
439.5918

> <EXACT_MASS>
439.262362693

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9596499483601894

> <JCHEM_AVERAGE_POLARIZABILITY>
52.11313555964239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-{4-[(9aS)-octahydro-1H-pyrido[1,2-a]pyrazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
5.979662240499051

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.581988225257733

> <JCHEM_PKA_STRONGEST_BASIC>
8.408775880952799

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
136.96339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol (DB03802)

Structure for 1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol (DB03802)