C8H17N7O2S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QZAY
FormulaC8H17N7O2S3
IUPAC InChI Key
QCDJABIUIVISOE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H18N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h14-15H,1-4,9-11H2,(H2,12,16,17)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH2]=C(NS(=O)(=O)N)CCSCC1=[N]=C(SC1)NC(=[NH2])N
Number of atoms37
Net Charge2
Forcefieldmultiple
Molecule ID458942
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 Time1 day, 7:38:06 (hh:mm:ss)

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