C20H21NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K0RD
FormulaC20H21NO5
IUPAC InChI Key
GCCAMHHZFKNLMB-OVCLIPMQSA-N
IUPAC InChI
InChI=1S/C20H21NO5/c1-21-16-7-6-13(23-2)11-14(16)15(20(21)22)8-12-9-17(24-3)19(26-5)18(10-12)25-4/h6-11H,1-5H3/b15-8+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)/C(=C\c1cc(OC)c(c(c1)OC)OC)/C(=O)N2C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022475
ChEMBL ID 2385435
Visibility Public
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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 Time1:12:22 (hh:mm:ss)

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