6-(Chloromethyl)-3-(phenylacetyl)-2H-chromen-2-one | C18H13ClO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YQXK
FormulaC18H13ClO3
IUPAC InChI Key
VGHDIDXMLKKYTC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H13ClO3/c19-11-13-6-7-17-14(8-13)10-15(18(21)22-17)16(20)9-12-4-2-1-3-5-12/h1-8,10H,9,11H2
IUPAC Name
Common Name6-(Chloromethyl)-3-(phenylacetyl)-2H-chromen-2-one
Canonical SMILES (Daylight)
ClCc1ccc2c(c1)cc(c(=O)o2)C(=O)Cc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303811
ChemSpider ID23112655
ChEMBL ID 13505
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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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:

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

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Data

Current Processing StateCompleted
Total Processing Time2 days, 5:22:14 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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