C15H16N4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J51E
FormulaC15H16N4S
IUPAC InChI Key
TWGFMCNMSAIAEY-WOJGMQOQSA-N
IUPAC InChI
InChI=1S/C15H18N4S/c1-11(12-7-3-2-4-8-12)18-19-15(20)17-14-10-6-5-9-13(14)16/h2-10,15,17,19-20H,16H2,1H3/b18-11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C(=N\N[C@H](Nc1c(N)cccc1)S)/c1ccccc1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350802
ChEMBL ID 33328
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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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, 19:10:07 (hh:mm:ss)

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