C16H12O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VM7X
FormulaC16H12O5
IUPAC InChI Key
GXWOUJYXKRNGPL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12O5/c1-8-6-11(18)7-12-13(8)14(19)15(20)16(21-12)9-2-4-10(17)5-3-9/h2-7,17-18,20H,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1c2c(=O)c(O)c(oc2cc(O)c1)c1ccc(cc1)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID304000
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) 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.
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Data

Current Processing StateCompleted
Total Processing Time1 day, 14:46:12 (hh:mm:ss)

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Calculated Solvation Free Energy

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