C14H13ClN4O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4CTE
FormulaC14H13ClN4O2S
IUPAC InChI Key
BKKIRLAVAVXZHA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14ClN4O2S/c1-16-13-6-5-9(7-17-13)22(20,21)19-12-4-2-3-10-11(15)8-18-14(10)12/h2-9,16,18-19H,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC1=[N]=C[C@H](C=C1)S(=O)(=O)Nc1cccc2c1[nH]cc2Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306555
ChEMBL ID 63628
Visibility Public
Molecule Tags

Force Field Parameters

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 Time1 day, 20:20:13 (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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