C18H18N4O4S2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FO0Q
FormulaC18H18N4O4S2
IUPAC InChI Key
VAXJNVSDGNSJEW-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C18H18N4O4S2/c1-26-15-9-3-2-6-12(15)19-18(23)14-8-5-11-22(14)28(24,25)16-10-4-7-13-17(16)21-27-20-13/h2-4,6-7,9-10,14H,5,8,11H2,1H3,(H,19,23)/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2c1nsn2
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937054
ChEMBL ID 1549057
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 Time3:43:01 (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