C18H14Cl2O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)96BS
FormulaC18H14Cl2O6
IUPAC InChI Key
SGDUOZMOKHQNHW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H14Cl2O6/c1-2-25-15(23)9-26-14-6-4-12(16(19)17(14)20)18(24)10-3-5-13(22)11(7-10)8-21/h3-8,22H,2,9H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1ccc(c(c1)C=O)O
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164125
ChEMBL ID 290931
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 Time2:12:42 (hh:mm:ss)

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Calculated Solvation Free Energy

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