6-Methoxy-2-(4-morpholinyl)-4H-chromen-4-one | C14H15NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M28O
FormulaC14H15NO4
IUPAC InChI Key
VMOFBPPLIBGQRK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15NO4/c1-17-10-2-3-13-11(8-10)12(16)9-14(19-13)15-4-6-18-7-5-15/h2-3,8-9H,4-7H2,1H3
IUPAC Name
6-methoxy-2-morpholin-4-ylchromen-4-one
Common Name6-Methoxy-2-(4-morpholinyl)-4H-chromen-4-one
Canonical SMILES (Daylight)
COc1ccc2c(c1)c(=O)cc(o2)N1CCOCC1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID267153
ChemSpider ID8643232
ChEMBL ID 96967
Visibility Public
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Format

Molecular Dynamics (MD) Files

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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 Time34 days, 22:59:59 (hh:mm:ss)

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