C18H20BrClN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XRVB
FormulaC18H20BrClN2O
IUPAC InChI Key
PQXCVXZEYFMBBF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20BrClN2O/c19-16-4-5-18(23)15(11-16)13-22-8-6-21(7-9-22)12-14-2-1-3-17(20)10-14/h1-5,10-11,23H,6-9,12-13H2
IUPAC Name
4-bromo-2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]phenol
Common Name
Canonical SMILES (Daylight)
Clc1cccc(c1)CN1CCN(CC1)Cc1cc(Br)ccc1O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713901
ChEMBL ID 591602
Visibility Public
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1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time2:04:26 (hh:mm:ss)

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