| Molecule Type | heteromolecule |
| Residue Name (RNME) | LHXU |
| Formula | C20H22N3 |
| IUPAC InChI Key | ROSVJCAOOMTFAH-KQMFQYJFSA-N |
| IUPAC InChI | InChI=1S/C20H22N3/c1-23-20(16-10-6-3-7-11-16)18-14-21-13-17(19(18)22-23)12-15-8-4-2-5-9-15/h2-12,18,20H,13-14,21H2,1H3/b17-12+/t18-,20+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CN1N=C2[C@H]([C@@H]1c1ccccc1)C[NH2]C/C/2=C\c1ccccc1 |
| Number of atoms | 45 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 1826027 |
| ChEMBL ID | 3303357 |
| 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 | 1:48:25 (hh:mm:ss) |
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