C20H20N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I00H
FormulaC20H20N2O4
IUPAC InChI Key
LNMHVPZYFVNTMN-LJQANCHMSA-N
IUPAC InChI
InChI=1S/C20H20N2O4/c1-3-24-16-8-5-12(9-18(16)25-4-2)19-14-7-6-13(23)10-17(14)26-20(22)15(19)11-21/h5-10,19,23H,3-4,22H2,1-2H3/t19-/m1/s1
IUPAC Name
(4R)-2-amino-4-(3,4-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
Common Name
Canonical SMILES (Daylight)
CCOc1cc(ccc1OCC)[C@H]1C(=C(N)Oc2c1ccc(c2)O)C#N
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937062
ChEMBL ID 1549212
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 Time1:41:04 (hh:mm:ss)

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