2-(4-Bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide | C13H15BrN4O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)72L8
FormulaC13H15BrN4O2
IUPAC InChI Key
KDKPGIRUOACYKT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H15BrN4O2/c1-7-4-10(8(2)9(3)12(7)14)20-5-11(19)17-13-15-6-16-18-13/h4,6H,5H2,1-3H3,(H2,15,16,17,18,19)
IUPAC Name
Common Name2-(4-Bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
Canonical SMILES (Daylight)
Cc1c(Br)c(cc(c1C)OCC(=O)Nc1nnc[nH]1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329451
ChemSpider ID13122403
ChEMBL ID 1590519
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 days, 1:24:13 (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