| Molecule Type | heteromolecule |
| Residue Name (RNME) | HFCI |
| Formula | C16H22ClN5 |
| IUPAC InChI Key | FTWODFQLMCYDBC-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H22ClN5/c1-11(2)18-15-13-10-12(17)4-5-14(13)19-16(20-15)22-8-6-21(3)7-9-22/h4-5,10-11,18H,6-9H2,1-3H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CN1CCN(CC1)[C]1=[N]=C(NC(C)C)C2=CC(=CC=[C]2=[N]=1)Cl |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1781242 |
| ChEMBL ID | 490073 |
| 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 | 5:22:04 (hh:mm:ss) |
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
