3D structure for Levocetirizine O-dealkylated Metabolite (M6)

71315236
  -OEChem-07301911443D

45 47  0     1  0  0  0  0  0999 V2000
   -5.6322    3.1995   -0.4770 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    0.6926   -0.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    0.0678    1.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    0.2779    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    1.0089    0.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -0.7410    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.4575    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -0.2660    0.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7432   -0.1711   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.0276    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344    0.6081    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -1.7140    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    1.5531   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886    0.6490    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    1.3684   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -2.0075   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455   -2.7481    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5799    0.6869   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    1.4502    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059    2.1696   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -3.3351   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -4.0757    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    2.2105   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -4.3692   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -1.5801   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    1.2082    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    2.2528    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -1.1212    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.2751    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    0.0776   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -0.9582   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    2.8743    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.4163   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.5544   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578    1.6170   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561    0.0607    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    1.3479   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -1.2362   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -2.5399    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    1.4720    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    2.7541   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868   -3.5641   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -4.8811    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -5.4029   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    0.1375   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 45  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  2  0  0  0  0
 15 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  2  0  0  0  0
 17 39  1  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02644

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClN2O2/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24/h1-9,19H,10-14H2,(H,23,24)/t19-/m1/s1

> <INCHI_KEY>
NBQBQRKLQXVPIS-LJQANCHMSA-N

> <FORMULA>
C19H21ClN2O2

> <MOLECULAR_WEIGHT>
344.84

> <EXACT_MASS>
344.1291556

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.90784505442792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}acetic acid

> <JCHEM_LOGP>
1.107118085600028

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8885187003931256

> <JCHEM_PKA_STRONGEST_BASIC>
6.957322829801725

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
95.82299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(carboxymethoxy)ethyl]-4-[(R)-(4-chlorophenyl)(phenyl)methyl]-1-hydroxypiperazin-1-ium

> <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 Levocetirizine O-dealkylated Metabolite (M6)

Structure for Levocetirizine O-dealkylated Metabolite (M6)