C17H14F2N2O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XXSB
FormulaC17H14F2N2O
IUPAC InChI Key
ZPRFOZFMQVUOLH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14F2N2O/c18-13-6-4-10(8-14(13)19)11-5-7-15-16(9-11)21(17(22)20-15)12-2-1-3-12/h4-9,12,22H,1-3H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1F)C1=CC=[C]2=[N]=C(N(C2=C1)C1CCC1)O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358437
ChEMBL ID 187936
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 Time1 day, 13:12:38 (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