4-[5-(2-Thienylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine | C9H7N5O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HEVO
FormulaC9H7N5O2S
IUPAC InChI Key
ALUQENFNJJUZKD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H7N5O2S/c10-8-7(12-16-13-8)9-11-6(15-14-9)4-5-2-1-3-17-5/h1-3H,4H2,(H2,10,13)
IUPAC Name
4-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine
Common Name4-[5-(2-Thienylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine
Canonical SMILES (Daylight)
Nc1nonc1[C]1=NOC(=[N]=1)Cc1cccs1
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID69133
ChemSpider ID492445
ChEMBL ID 1645110
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 Time10 days, 16:07:02 (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