C20H19NO7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0ZM1
FormulaC20H19NO7
IUPAC InChI Key
SLRNKYOXVFALFR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19NO7/c1-4-21-7-10-5-12(23-2)16-18(27-8-25-16)14(10)15-11(20(21)22)6-13(24-3)17-19(15)28-9-26-17/h5-6H,4,7-9H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN1Cc2cc(OC)c3c(c2c2c(C1=O)cc(OC)c1c2OCO1)OCO3
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016826
ChEMBL ID 2012365
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1:21:42 (hh:mm:ss)

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