C19H14N2O7S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JHVR
FormulaC19H14N2O7S
IUPAC InChI Key
NMXRLUARVMNYHK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H15N2O7S/c1-2-12-10-16(22)15-9-8-13(11-17(15)26-12)27-18-19(21(23)28-20-18)29(24,25)14-6-4-3-5-7-14/h3-11,23H,2H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCc1cc(=O)c2c(o1)cc(cc2)Oc1no[n+](c1S(=O)(=O)c1ccccc1)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755188
ChEMBL ID 3359129
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 Time3:54:04 (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