C27H21F3N8O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WDLX
FormulaC27H21F3N8O
IUPAC InChI Key
PBZOHIHMNKVALX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C27H21F3N8O/c1-17-15-38(16-35-17)22-11-20(27(28,29)30)10-21(12-22)36-25(39)19-4-2-18(3-5-19)13-34-26-33-7-6-23(37-26)24-14-31-8-9-32-24/h2-12,14-16,34H,13H2,1H3,(H,36,39)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=[N]=CN(C1)c1cc(NC(=O)c2ccc(cc2)CN[C]2=[N]=CCC(=[N]=2)C2=[N]=CC=[N]=C2)cc(c1)C(F)(F)F
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID248794
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

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) >500 500 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 Time0:03:06 (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.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation