C12H9F3N6 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)B3MO
FormulaC12H9F3N6
IUPAC InChI Key
UYIGXVUOTBDAPV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H9F3N6/c13-12(14,15)6-2-1-3-7(4-6)19-10-8-9(18-5-17-8)20-11(16)21-10/h1-5,18-19H,16H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C]1=[N]=[C](=[C]2=[N]=CNC2=[N]=1)Nc1cccc(c1)C(F)(F)F
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID169859
ChEMBL ID 1939422
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 Time5 days, 13:50:15 (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