C21H15BrF3NO2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1ZAD
FormulaC21H15BrF3NO2
IUPAC InChI Key
YDFIAVZWOHFZRY-FKIZINRSSA-N
IUPAC InChI
InChI=1S/C21H15BrF3NO2/c1-20(28-10-12-9-27-12)15-5-3-2-4-13(15)17-14-8-11(22)6-7-16(14)26-19(18(17)20)21(23,24)25/h2-8,12H,9-10H2,1H3/t12-,20+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
BrC1=CC=[C]2=[N]=C(C3=C(C2=C1)c1ccccc1[C@@]3(C)OC[C@@H]1CO1)C(F)(F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748861
ChEMBL ID 2377078
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 Time2:30:06 (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