C19H18N4O3S2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EV0I
FormulaC19H18N4O3S2
IUPAC InChI Key
NZHFSGBXQZQSNV-FYWRMAATSA-N
IUPAC InChI
InChI=1S/C19H18N4O3S2/c1-23-7-6-21-19(23)28-11-15(24)13(9-20)18-22-14(10-27-18)12-4-5-16(25-2)17(8-12)26-3/h4-8,10,24H,11H2,1-3H3/b15-13+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#C/C(=C(/CSC1=[N]=[CH]=CN1C)\O)/C1=[N]=[C](=CS1)c1ccc(c(c1)OC)OC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937107
ChEMBL ID 1550320
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 Time5:06:05 (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