C20H16Cl2N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3LUZ
FormulaC20H16Cl2N2O3
IUPAC InChI Key
PPMITYXUFZYPTA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H16Cl2N2O3/c1-11(25)24(10-12-7-8-15(21)16(22)9-12)18-17(23-2)19(26)13-5-3-4-6-14(13)20(18)27/h3-9,23H,10H2,1-2H3
IUPAC Name
N-[(3,4-dichlorophenyl)methyl]-N-(3-methylamino-1,4-dioxonaphthalen-2-yl)acetamide
Common Name
Canonical SMILES (Daylight)
CNC1=C(N(C(=O)C)Cc2ccc(c(c2)Cl)Cl)C(=O)c2c(C1=O)cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713678
ChEMBL ID 585665
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 Time2:58:17 (hh:mm:ss)

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