C14H12N4O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OQRT
FormulaC14H12N4O2S
IUPAC InChI Key
XYYSLSGOUKXEDQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12N4O2S/c1-2-8-4-3-5-9(6-8)17-14(20)12-10-11(18-21-12)13(19)16-7-15-10/h3-7,19H,2H2,1H3,(H,17,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCc1cccc(c1)NC(=O)C1=[C]2=[N]=[CH]=[N]=C(C2=NS1)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248123
ChEMBL ID 1577086
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) >500 500 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, 7:07:01 (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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