C12H12N6OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1R2S
FormulaC12H12N6OS
IUPAC InChI Key
FATDWNNVGGLVOI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H14N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1,3-4,8,16H,2,5,13-14H2,(H,18,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC1=C[C@H]2C(=[N]=C(NC2=O)N)C(=C1)CSC1=[N]=CCN1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID37003
PDB hetId AIQ
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 Time7 days, 1:01:13 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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