C20H18ClNO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LAK8
FormulaC20H18ClNO4
IUPAC InChI Key
NDOLIIHMVOZCMD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)c(C)c(n2C(=O)c1ccc(cc1)Cl)CCC(=O)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820132
ChEMBL ID 2323507
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time6:14:26 (hh:mm:ss)

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