C9H10N4S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KTNU
FormulaC9H10N4S2
IUPAC InChI Key
WORBRERIEFMFBJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H12N4S2/c1-4-5(2-7(15-4)8(10)11)6-3-14-9(12)13-6/h2H,3,10-12H2,1H3
IUPAC Name
4-(2-amino-1,3-thiazol-4-yl)-5-methylthiophene-2-carboximidamide
Common Name
Canonical SMILES (Daylight)
Cc1sc(cc1[C]1=CSC(=[N]=1)N)C(=N)N
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID73732
ChEMBL ID 369272
Visibility Public
Molecule Tags

Format

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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Fragment-Based Charges

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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) 2000 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 Time10:38:25 (hh:mm:ss)

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Calculated Solvation Free Energy

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