C13H10N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UELM
FormulaC13H10N4O2S
IUPAC InChI Key
TXYAGRUQRYFPSW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12N4O2S/c18-11(15-5-8-2-1-3-14-4-8)9-6-20-13-10(9)12(19)16-7-17-13/h1-4,6-8,10H,5H2,(H,15,18)(H,16,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C1=CS[C]2=C1C(=O)NC=[N]=2)NCC1=CC=[CH]=[N]=C1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID172832
ChEMBL ID 2432035
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 Time9 days, 11:47:00 (hh:mm:ss)

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Calculated Solvation Free Energy

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