C11H15N3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5R71
FormulaC11H15N3O3S
IUPAC InChI Key
HUCMKBGWGLZYDC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H15N3O3S/c1-4-17-10(16)6-18-9-5-7(2)12-11(14-9)13-8(3)15/h5H,4,6H2,1-3H3,(H,13,15)
IUPAC Name
ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)CS[C]1=CC(=[N]=[C](=[N]=1)NC(=O)C)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247966
ChEMBL ID 1571209
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, 18:12:37 (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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