Molecule Type | heteromolecule |
Residue Name (RNME) | PYVE |
Formula | C18H13F3N2O3 |
IUPAC InChI Key | JOUSQIDEHCONDG-QGZVFWFLSA-N |
IUPAC InChI | InChI=1S/C18H13F3N2O3/c1-9-2-4-14-11(6-9)13(8-22-14)17(25)12-7-10(26-18(19,20)21)3-5-15(12)23-16(17)24/h2-8,22,25H,1H3,(H,23,24)/t17-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cc1ccc2c(c1)c(c[nH]2)[C@@]1(O)C(=O)Nc2c1cc(cc2)OC(F)(F)F |
Number of atoms | 39 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 763285 |
ChEMBL ID | 3322380 |
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 | 12:28:20 (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