C16H19N3O3S2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

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

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

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 Time6:56:04 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use