C15H14Cl2N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ECEO
FormulaC15H14Cl2N2O2
IUPAC InChI Key
QQZJBHRGHVYQES-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14Cl2N2O2/c1-9-7-8-11(16)14(13(9)17)18-12-6-4-3-5-10(12)15(20)19(2)21/h3-8,18,21H,1-2H3
IUPAC Name
2-[(2,6-dichloro-3-methylphenyl)amino]-N-hydroxy-N-methylbenzamide
Common Name
Canonical SMILES (Daylight)
ON(C)C(=O)c1c(cccc1)Nc1c(Cl)c(ccc1Cl)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306505
ChEMBL ID 65535
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 16:29:16 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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