3-(3,4-Dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)-1-propanone | C15H14O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G0WN
FormulaC15H14O6
IUPAC InChI Key
CISQVWHIYYYZMR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h2-3,5-7,17-21H,1,4H2
IUPAC Name
3-(3,4-Dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)propan-1-one
Common Name3-(3,4-Dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)-1-propanone
Canonical SMILES (Daylight)
Oc1ccc(cc1O)CCC(=O)c1ccc(c(c1O)O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306560
ChemSpider ID65854
ChEMBL ID 67076
Visibility Public
Molecule Tags

Force Field Parameters

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 Time1 day, 21:54:01 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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