C14H13N3O3S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OWXU
FormulaC14H13N3O3S2
IUPAC InChI Key
DEFGWUPWXVGGHW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14N3O3S2/c1-8-10(12(19)20-2)22-14(15-8)17-13(21)16-11(18)9-6-4-3-5-7-9/h3-7,10H,1-2H3,(H2,16,17,18,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H]1C(=[N]=C(S1)NC(=S)NC(=O)c1ccccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326440
ChEMBL ID 1497363
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 Time3 days, 0:08:16 (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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