Molecule Type | heteromolecule |
Residue Name (RNME) | 7430 |
Formula | C19H19N3O |
IUPAC InChI Key | LLNUMSZUCJFFAV-MLCCFXAWSA-N |
IUPAC InChI | InChI=1S/C19H20N3O/c1-21(2)17-10-6-4-7-13(17)14-11-12-22-18(14)20-16-9-5-3-8-15(16)19(22)23/h3-10,14-15H,11-12H2,1-2H3/t14-,15?/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1[C@H]2C=CC=CC2=[N]=C2N1CC[C@H]2c1ccccc1N(C)C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363390 |
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 | 3 days, 5:02:11 (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