| Molecule Type | heteromolecule |
| Residue Name (RNME) | 5QX0 |
| Formula | C5H7N2 |
| IUPAC InChI Key | YSMRAFSHKXBOFO-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C5H8N2/c6-5-3-1-2-4-7-5/h2-4,7H,1,6H2 |
| IUPAC Name | 1,4-dihydropyridin-2-amine |
| Common Name | |
| Canonical SMILES (Daylight) | NC1=CCC=CN1 |
| Number of atoms | 14 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 262655 |
| 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 | 13:47:22 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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| Status | Completed |
| TI Solvent | SPC water |
| Result | -138.4 +/- 1.8 kJ.mol-1 |
| Experimental Solvent | None |
| Experimental Value | NA +/- NA kJ.mol-1 |
| ATB Version | 2.2 |
| Completion Date | 2019-01-17 |
Access to this feature is currently restricted
| Status | Completed |
| TI Solvent | SPC water |
| Result | -138.3 +/- 1.9 kJ.mol-1 |
| Experimental Solvent | None |
| Experimental Value | NA +/- NA kJ.mol-1 |
| ATB Version | 2.2 |
| Completion Date | 2019-01-16 |
Access to this feature is currently restricted
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
