C18H12O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0ZU7
FormulaC18H12O6
IUPAC InChI Key
OEBZVPSNVCMAJJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H12O6/c1-10(19)13-6-11-4-5-21-15(11)8-16(13)24-18(20)12-2-3-14-17(7-12)23-9-22-14/h2-8H,9H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc2c(c1)OCO2)Oc1cc2occc2cc1C(=O)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358385
ChEMBL ID 185708
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 Time2 days, 4:42:10 (hh:mm:ss)

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Calculated Solvation Free Energy

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