3D structure for 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE (DB07917)

6540277
  -OEChem-10051721113D

55 58  0     0  0  0  0  0  0999 V2000
   -1.5890   -0.4780   -0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -1.5576   -0.3409 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4723   -0.6868    0.3164 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    1.4387    0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093    0.2164    0.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    1.4890    0.8943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -1.4529    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -2.5627   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -0.7932    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -2.1074   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -0.4040    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -1.1848   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.7268   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    0.1174    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504   -0.3518   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    1.5672    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -0.6786    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    0.1375   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    2.4781    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -0.6635    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    1.9475   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -1.3995   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396    3.8134    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0221   -1.3956    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    3.2829   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534   -2.1315   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    4.2158   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786   -2.1294    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -1.9294    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -3.4187    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -2.9077   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    0.1037    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -1.4937    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -1.3674   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -2.9765   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -0.0195    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    0.4194   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -2.0538   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -0.3954   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    0.1655    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598   -1.5157    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    0.1341    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    0.4339   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -1.2178   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420    2.1799    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -0.1009    2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    1.2378   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -1.4063   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    4.5401    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7420   -1.3951    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    3.5960   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545   -2.7011   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    5.2554   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990   -2.6991    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0312   -0.0475    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 55  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  0  0  0  0
 23 49  1  0  0  0  0
 24 28  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07917

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1)CC1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)

> <INCHI_KEY>
TZQGXAHOROZEKN-UHFFFAOYSA-N

> <FORMULA>
C22H27N5O

> <MOLECULAR_WEIGHT>
377.4827

> <EXACT_MASS>
377.221560511

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0031473192871981823

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17042091983406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diphenylmethoxy)-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]piperidine

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
1.2351725156184927

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.868750523002199

> <JCHEM_PKA_STRONGEST_BASIC>
8.97491135871709

> <JCHEM_POLAR_SURFACE_AREA>
66.93

> <JCHEM_REFRACTIVITY>
113.01360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE (DB07917)

Structure for 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE (DB07917)