C19H19NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JZGI
FormulaC19H19NO4
IUPAC InChI Key
XUDWCPVMNXGEQO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19NO4/c1-3-23-17-7-5-4-6-15(17)20-11-13-9-19(22)24-18-8-12(2)16(21)10-14(13)18/h4-10,20-21H,3,11H2,1-2H3
IUPAC Name
4-[[(2-ethoxyphenyl)amino]methyl]-6-hydroxy-7-methylchromen-2-one
Common Name
Canonical SMILES (Daylight)
CCOc1ccccc1NCc1cc(=O)oc2c1cc(O)c(c2)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727263
ChEMBL ID 1494959
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:42:45 (hh:mm:ss)

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