3-(3-Methyl-1,2,4-oxadiazol-5-yl)-1-azabicyclo[2.2.2]oct-2-ene | C10H13N3O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HO2Y
FormulaC10H13N3O
IUPAC InChI Key
UGOCIFOODSFPEO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H13N3O/c1-7-11-10(14-12-7)9-6-13-4-2-8(9)3-5-13/h6,8H,2-5H2,1H3
IUPAC Name
Common Name3-(3-Methyl-1,2,4-oxadiazol-5-yl)-1-azabicyclo[2.2.2]oct-2-ene
Canonical SMILES (Daylight)
C[C]1=NOC(=[N]=1)C1=CN2CC[C@H]1CC2
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID112769
ChemSpider ID23113791
ChEMBL ID 14904
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 Time2:41:28 (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