Molecule Type | heteromolecule |
Residue Name (RNME) | 1IL0 |
Formula | C14H9F5N4O3 |
IUPAC InChI Key | JRWIFELSIGWEJC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H9F5N4O3/c15-7-2-1-3-8(16)11(7)12(24)21-13(25)20-9-4-5-10(23-22-9)26-6-14(17,18)19/h1-5H,6H2,(H2,20,21,22,24,25) |
IUPAC Name | |
Common Name | 2,6-Difluoro-N-{[6-(2,2,2-trifluoroethoxy)-3-pyridazinyl]carbamoylbenzamide |
Canonical SMILES (Daylight) | FC(F)(F)COc1nnc(cc1)NC(=O)NC(=O)c1c(F)cccc1F |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338922 |
ChemSpider ID | 31118271 |
ChEMBL ID | 2229725 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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 |
Current Processing State | Completed |
Total Processing Time | 2 days, 5:46:17 (hh:mm:ss) |
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.
Access to this feature is currently restricted