Methyl[1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxo-1,6-dihydro-3-pyridazinyl]carbamate | C14H11ClN4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DSAU
FormulaC14H11ClN4O3
IUPAC InChI Key
ICJGEEGWUDUCCM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11ClN4O3/c1-8-11(7-16)13(20)19(10-5-3-9(15)4-6-10)18-12(8)17-14(21)22-2/h3-6H,1-2H3,(H,17,18,21)
IUPAC Name
methyl N-[1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazin-3-yl]carbamate
Common NameMethyl[1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxo-1,6-dihydro-3-pyridazinyl]carbamate
Canonical SMILES (Daylight)
COC(=O)Nc1nn(c2ccc(cc2)Cl)c(=O)c(c1C)C#N
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247982
ChemSpider ID1239719
ChEMBL ID 1571867
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, 16:52:14 (hh:mm:ss)

ATB Pipeline Setting

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