C16H19N3O3S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P05R
FormulaC16H19N3O3S2
IUPAC InChI Key
HDFPELQVEWDRJZ-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C16H19N3O3S2/c1-11-17-14-6-4-3-5-13(14)16(18-11)23-9-15(20)19(2)12-7-8-24(21,22)10-12/h3-6,12H,7-10H2,1-2H3/t12-/m1/s1
IUPAC Name
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methylquinazolin-4-yl)sulfanylacetamide
Common Name
Canonical SMILES (Daylight)
O=C(N([C@@H]1CCS(=O)(=O)C1)C)CSC1=[N]=[C](=[N]=[C]2=CC=CC=C12)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734360
ChEMBL ID 1703767
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 2000 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time6:56:04 (hh:mm:ss)

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