C15H19N5O3S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V0LO
FormulaC15H19N5O3S
IUPAC InChI Key
UUEKYOIUSKHTFX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H19N5O3S/c21-15(18-9-13-3-1-2-6-17-13)12-4-7-20(8-5-12)24(22,23)14-10-16-11-19-14/h1-3,6,10-12,16H,4-5,7-9H2,(H,18,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H]1CCN(CC1)S(=O)(=O)[C]1=CNC=[N]=1)NC[C]1=CC=CC=[N]=1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734420
ChEMBL ID 1705012
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 Time2:43:02 (hh:mm:ss)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation