1-Cyano-2-methyl-3-(2-{[(3-methyl-6-oxo-1(6H)-pyridazinyl)methyl]sulfanylethyl)guanidine | C11H16N6OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DTO5
FormulaC11H16N6OS
IUPAC InChI Key
WSYNABBKDRQAGX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H16N6OS/c1-9-3-4-10(18)17(16-9)8-19-6-5-14-11(13-2)15-7-12/h3-4H,5-6,8H2,1-2H3,(H2,13,14,15)
IUPAC Name
Common Name1-Cyano-2-methyl-3-(2-{[(3-methyl-6-oxo-1(6H)-pyridazinyl)methyl]sulfanylethyl)guanidine
Canonical SMILES (Daylight)
N#CN/C(=N\C)/NCCSCn1c(=O)ccc(n1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303866
ChemSpider ID23114249
ChEMBL ID 442330
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 8:31:34 (hh:mm:ss)

ATB Pipeline Setting

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