C20H20N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YX77
FormulaC20H20N2O4
IUPAC InChI Key
MFYWWBKJDKNZLL-LJQANCHMSA-N
IUPAC InChI
InChI=1S/C20H20N2O4/c1-12(2)11-22-15-10-17-16(9-14(15)18(23)21(3)20(22)24)25-19(26-17)13-7-5-4-6-8-13/h4-10,12,19H,11H2,1-3H3/t19-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(Cn1c2cc3O[C@@H](Oc3cc2c(=O)n(c1=O)C)c1ccccc1)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907837
ChEMBL ID 423860
Visibility Public
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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 Time2:01:52 (hh:mm:ss)

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