C18H19ClN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FAO0
FormulaC18H19ClN4O2
IUPAC InChI Key
ZSJKDVVIIHRYGO-XSFVSMFZSA-N
IUPAC InChI
InChI=1S/C18H20ClN4O2/c1-14(15-3-2-4-18(13-15)23(24)25)20-22-11-9-21(10-12-22)17-7-5-16(19)6-8-17/h2-8,13H,9-12H2,1H3,(H,24,25)/b20-14+
IUPAC Name
N-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3-nitrophenyl)ethanimine
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)N1CCN(CC1)/N=C(/c1cccc(c1)[N+](=O)[O-])\C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823716
ChEMBL ID 3191865
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 12:52:51 (hh:mm:ss)

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