N-(4-Chlorophenyl)-2-[(3-methyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide | C13H10ClN5O2S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P3PS
FormulaC13H10ClN5O2S2
IUPAC InChI Key
UUERJPOJXCYGHZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H10ClN5O2S2/c1-7-11(21)19-12(17-16-7)23-13(18-19)22-6-10(20)15-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,15,20)
IUPAC Name
N-(4-chlorophenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[5,4-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
Common NameN-(4-Chlorophenyl)-2-[(3-methyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)Cl)CSc1nn2c(s1)nnc(c2=O)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247983
ChemSpider ID5533621
ChEMBL ID 1571951
Visibility Public
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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, 16:52:51 (hh:mm:ss)

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