C15H13N3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)O3E5
FormulaC15H13N3O3S
IUPAC InChI Key
QJBCFBSSWNONGJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13N3O3S/c19-12(17-15-16-7-9-22-15)6-3-8-18-13(20)10-4-1-2-5-11(10)14(18)21/h1-2,4-5,7,9H,3,6,8H2,(H,17,19)
IUPAC Name
4-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)butanamide
Common Name
Canonical SMILES (Daylight)
O=C(NC1=[N]=[CH]=CS1)CCCN1C(=O)c2c(C1=O)cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320185
ChEMBL ID 1301189
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.

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Data

Current Processing StateCompleted
Total Processing Time12:49:45 (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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