C14H12ClN3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MIP5
FormulaC14H12ClN3O3
IUPAC InChI Key
BCNIALSISZAXCZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12ClN3O3/c1-8-5-9(2)16-13(6-8)17-14(19)11-4-3-10(15)7-12(11)18(20)21/h3-7H,1-2H3,(H,17,19)
IUPAC Name
4-chloro-N-(4,6-dimethylpyridin-2-yl)-2-nitrobenzamide
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)[N+](=O)[O-])C(=O)N[C]1=CC(=CC(=[N]=1)C)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248181
ChEMBL ID 1579391
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) >500 500 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, 19:49:31 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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