C17H22ClNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YNLK
FormulaC17H22ClNO3
IUPAC InChI Key
JCZNAWUOQGPAIU-NWDGAFQWSA-N
IUPAC InChI
InChI=1S/C17H22ClNO3/c1-11(19-7-9-22-10-8-19)12-3-4-13-15(21-2)6-5-14(18)16(13)17(12)20/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(c2c1CC[C@@H](C2=O)[C@@H](N1CCOCC1)C)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825998
ChEMBL ID 3302796
Visibility Public
Molecule Tags

Format

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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:30:23 (hh:mm:ss)

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