| Molecule Type | heteromolecule |
| Residue Name (RNME) | T6HT |
| Formula | C22H19N3O |
| IUPAC InChI Key | FOYJSGRHSFZPIH-UUSAFJCLSA-N |
| IUPAC InChI | InChI=1S/C22H21N3O/c1-15-11-13-23-19(14-15)25-20(16-6-3-2-4-7-16)18-10-9-17-8-5-12-24-21(17)22(18)26/h2-13,17,20,25-26H,14H2,1H3/t17?,20-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CC1=CC=[N]=C(C1)N[C@@H](C1=C(O)C2=[N]=CC=C[C@@H]2C=C1)c1ccccc1 |
| Number of atoms | 45 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1572389 |
| Visibility | Public |
| Molecule Tags |
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| 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 | 4:38:05 (hh:mm:ss) |
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