2-[(1-Methyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]-N-(2-methyl-2-propanyl)acetamide | C11H16N3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0V0F
FormulaC11H16N3O3S
IUPAC InChI Key
JQONEOHVRGLAAL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H17N3O3S/c1-11(2,3)13-8(16)6-18-10-12-7(15)5-9(17)14(10)4/h5-6H2,1-4H3,(H,13,16)
IUPAC Name
Common Name2-[(1-Methyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]-N-(2-methyl-2-propanyl)acetamide
Canonical SMILES (Daylight)
O=C(NC(C)(C)C)CSC1=[N]=[C](=O)CC(=O)N1C
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID320174
ChemSpider ID30712038
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 Time6:40:03 (hh:mm:ss)

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