C20H17ClNO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QXMW
FormulaC20H17ClNO4
IUPAC InChI Key
RRESDMSNRHUMGC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18ClNO4/c1-12-16(10-19(23)24)17-9-15(26-2)7-8-18(17)22(12)20(25)14-5-3-13(11-21)4-6-14/h3-9H,10-11H2,1-2H3,(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClCc1ccc(cc1)C(=O)n1c(C)c(c2c1ccc(c2)OC)CC(=O)O
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1820127
ChEMBL ID 2323472
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:06:06 (hh:mm:ss)

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