C20H21ClO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AQAM
FormulaC20H21ClO5
IUPAC InChI Key
ZKODVEDYUGHAFV-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C20H21ClO5/c1-10-6-15-18(11(2)19(10)21)13(22)9-14(26-15)12-7-16(23-3)20(25-5)17(8-12)24-4/h6-8,14H,9H2,1-5H3/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(OC)cc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(c(c2C)Cl)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022732
ChEMBL ID 2402614
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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Current Processing StateCompleted
Total Processing Time2:30:04 (hh:mm:ss)

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