C18H13N7O4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZQCL
FormulaC18H13N7O4S
IUPAC InChI Key
SKWVPBBTBXDBEC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H13N7O4S/c26-13(8-30-17-16(28)21-18(29)25-24-17)22-23-15(27)9-4-3-7-12-14(9)20-11-6-2-1-5-10(11)19-12/h1-7H,8H2,(H,22,26)(H,23,27)(H2,21,25,28,29)
IUPAC Name
N'-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]phenazine-1-carbohydrazide
Common Name
Canonical SMILES (Daylight)
O=C(CSc1n[nH]c(=O)[nH]c1=O)NNC(=O)c1cccc2=[N]=[C]3=CC=CC=[C]3=[N]=c12
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741550
ChEMBL ID 1976085
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 Time4:54:05 (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