C19H12Cl4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RQWD
FormulaC19H12Cl4O
IUPAC InChI Key
LQJOUOUVRYQBGD-UTLPMFLDSA-N
IUPAC InChI
InChI=1S/C19H12Cl4O/c20-15-5-1-3-11(17(15)22)9-13-7-8-14(19(13)24)10-12-4-2-6-16(21)18(12)23/h1-6,9-10H,7-8H2/b13-9+,14-10+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1/C(=C/c2cccc(c2Cl)Cl)/CC/C/1=C\c1cccc(c1Cl)Cl
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371145
ChEMBL ID 1089554
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, 8:06:06 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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