3D structure for 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE (DB07701)

1150567
  -OEChem-10051721073D

57 60  0     1  0  0  0  0  0999 V2000
    2.2815   -2.1290    1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454    1.8191   -1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637   -0.1212    0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852   -0.7887   -0.9486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -0.9859   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.6134   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -0.5699    0.5272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9202   -2.0424   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -0.2646    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -1.4380   -2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    0.2806   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    0.4744   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.2025    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    0.4442   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.5208    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467   -0.2615   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475    1.2382   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -0.7391    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954    0.3385   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    1.0430   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530    0.0608    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048   -0.4623    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569    1.6836   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7915    0.0936    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7435    2.2396    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6608    1.4445    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    3.0370   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0578    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -0.2503   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -2.3808    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -2.1381   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -0.0631    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -2.4865   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -2.8584   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389   -0.9472    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    0.5869    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   -0.7258   -2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -2.2472   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766    1.0859   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    0.7159    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.2189   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.4672   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744    0.4868   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186   -1.0673   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    1.9940   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523   -1.4998    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1134   -1.5160    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    2.3200   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5054   -0.5255    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6443    3.2922    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2738    1.8775    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    3.5376   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    3.6962   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0700    2.8379    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284   -1.0843    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697   -2.0592    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8232   -0.7523   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07701

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC2CCN(CC3=CC=CC=C3)CC2)CC2=CC(OC)=C(OC)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1

> <INCHI_KEY>
ADEBPBSSDYVVLD-HXUWFJFHSA-N

> <FORMULA>
C24H29NO3

> <MOLECULAR_WEIGHT>
379.492

> <EXACT_MASS>
379.214743799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9925291332580625

> <JCHEM_AVERAGE_POLARIZABILITY>
43.29551722597086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.207932993666668

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.77622840044133

> <JCHEM_PKA_STRONGEST_BASIC>
9.123372272319765

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
112.1147

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE (DB07701)

Structure for 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE (DB07701)