C13H10F3N5O2S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)C36D
FormulaC13H10F3N5O2S2
IUPAC InChI Key
NOURKCSQRDBPPM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H10F3N5O2S2/c14-13(15,16)6-1-3-7(4-2-6)18-12(25)21-17-5-8-9(22)19-11(24)20-10(8)23/h1-5,17H,(H2,18,21,25)(H2,19,20,22,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
S=C(Nc1ccc(cc1)C(F)(F)F)NNC=C1C(=O)NC(=S)NC1=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341187
ChEMBL ID 2425414
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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2 days, 3:09:53 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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