C21H21ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DEJM
FormulaC21H21ClN2O2
IUPAC InChI Key
YBBSVRKLHHFISQ-OAQYLSRUSA-N
IUPAC InChI
InChI=1S/C21H21ClN2O2/c1-14(2)13-19(25)23-11-12-24-20(26)17-5-3-4-6-18(17)21(23,24)15-7-9-16(22)10-8-15/h3-10,14H,11-13H2,1-2H3/t21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(CC(=O)N1CCN2[C@]1(c1ccc(cc1)Cl)c1ccccc1C2=O)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028375
ChEMBL ID 3393505
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:37:42 (hh:mm:ss)

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