C19H16N4O3S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SB2L
FormulaC19H16N4O3S
IUPAC InChI Key
BBWSGMWDPSDQFQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17N4O3S/c24-18(22-11-9-14-3-1-2-4-17(14)22)13-27-19-20-10-12-21(19)15-5-7-16(8-6-15)23(25)26/h1-8,10,12H,9,11,13H2,(H,25,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N1CCc2c1cccc2)CSC1=[N]=[CH]=CN1c1ccc(cc1)[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713897
ChEMBL ID 592807
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 Time2:13:37 (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