C15H13N3S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HF4E
FormulaC15H13N3S2
IUPAC InChI Key
HAMRRXMAEXKNME-SXGWCWSVSA-N
IUPAC InChI
InChI=1S/C15H14N3S2/c1-11-4-6-12(7-5-11)14-10-20-15(17-14)18-16-9-13-3-2-8-19-13/h2-9,18H,10H2,1H3/b16-9-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)[C]1=CSC(=[N]=1)N/N=C\c1cccs1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249656
ChEMBL ID 1651292
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, 7:49:14 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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