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

Visualize with JSmol

Show Structure

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

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

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

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

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

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use