(7R)-7-Ethyl-3-phenyl-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one | C13H15N3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CEIA
FormulaC13H15N3OS
IUPAC InChI Key
XRSBEBNTTLQZSP-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C13H15N3OS/c1-2-11-12(17)16-9-15(8-14-13(16)18-11)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m1/s1
IUPAC Name
(7R)-7-ethyl-3-phenyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
Common Name(7R)-7-Ethyl-3-phenyl-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one
Canonical SMILES (Daylight)
CC[C@H]1SC2=NCN(CN2C1=O)c1ccccc1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248161
ChemSpider ID5359619
ChEMBL ID 1578601
Visibility Public
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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:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 21:30:14 (hh:mm:ss)

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