Molecule Type | heteromolecule |
Residue Name (RNME) | OB7I |
Formula | C19H18FN3O2 |
IUPAC InChI Key | IJEADCAIHLCHII-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H18FN3O2/c20-14-5-6-19(21-11-14)23-9-7-22(8-10-23)12-17(24)16-13-25-18-4-2-1-3-15(16)18/h1-6,11,13H,7-10,12H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC1=CC=[C](=[N]=C1)N1CCN(CC1)CC(=O)c1coc2c1cccc2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1748888 |
ChEMBL ID | 2377612 |
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 | 5:34:03 (hh:mm:ss) |
Access to this feature is currently restricted