C14H9N8S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3A6T
FormulaC14H9N8S
IUPAC InChI Key
GOZAHYZPFKPWLI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H10N8S/c1-2-4-11(5-3-1)22-14(19-20-21-22)23-13-16-12(17-18-13)10-6-8-15-9-7-10/h1-9,17H
IUPAC Name
4-[5-(1-phenyltetrazol-5-yl)sulfanyl-2H-1,2,4-triazol-3-yl]pyridine
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)n1nnnc1S[C]1=NNC(=[N]=1)c1ccncc1
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID242203
ChEMBL ID 1334947
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 Time34 days, 22:59:59 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation