6,7-Dihydroxy-1-methyl-2-phenyl-4(1H)-quinolinone | C16H13NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MXM3
FormulaC16H13NO3
IUPAC InChI Key
AULQVHDFRWZKOQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13NO3/c1-17-12(10-5-3-2-4-6-10)8-14(18)11-7-15(19)16(20)9-13(11)17/h2-9,19-20H,1H3
IUPAC Name
Common Name6,7-Dihydroxy-1-methyl-2-phenyl-4(1H)-quinolinone
Canonical SMILES (Daylight)
Oc1cc2c(=O)cc(n(c2cc1O)C)c1ccccc1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249653
ChemSpider ID26391266
ChEMBL ID 1651177
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

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

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:

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 Time1 day, 4:38:59 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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