6-Methyl-2H-chromen-2-one | C10H8O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F260
FormulaC10H8O2
IUPAC InChI Key
FXFYOPQLGGEACP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
IUPAC Name
6-methylchromen-2-one
Common Name6-Methyl-2H-chromen-2-one
Canonical SMILES (Daylight)
Cc1ccc2c(c1)ccc(=O)o2
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID227
ChemSpider ID6825
ChEMBL ID 443436
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time6:43:29 (hh:mm:ss)

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