C16H19N3O5S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZZAH
FormulaC16H19N3O5S
IUPAC InChI Key
HUFKDBQYQBXJGE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H19N3O5S/c1-3-4-7-17-16(20)13-9-12(18-25(21,22)19(13)2)11-5-6-14-15(8-11)24-10-23-14/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,17,20)
IUPAC Name
5-(1,3-benzodioxol-5-yl)-N-butyl-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
Common Name
Canonical SMILES (Daylight)
CCCCNC(=O)C1=CC(=NS(=O)(=O)N1C)c1ccc2c(c1)OCO2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805097
ChEMBL ID 1592617
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 Time4:18:24 (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