4-((2-Methyl-4-methylene-5-oxotetrahydro-2-furanyl)methoxy)-2H-chromen-2-one | C16H14O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P9EH
FormulaC16H14O5
IUPAC InChI Key
KKIQVSBZFBKASX-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C16H14O5/c1-10-8-16(2,21-15(10)18)9-19-13-7-14(17)20-12-6-4-3-5-11(12)13/h3-7H,1,8-9H2,2H3/t16-/m1/s1
IUPAC Name
Common Name4-((2-Methyl-4-methylene-5-oxotetrahydro-2-furanyl)methoxy)-2H-chromen-2-one
Canonical SMILES (Daylight)
O=c1cc(OC[C@@]2(C)CC(=C)C(=O)O2)c2c(o1)cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335777
ChemSpider ID338079
ChEMBL ID 1982016
Visibility Public
Molecule Tags

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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Topology History

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 Time2 days, 12:42:11 (hh:mm:ss)

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Calculated Solvation Free Energy

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