| Molecule Type | heteromolecule |
| Residue Name (RNME) | _I0F |
| Formula | C4H11N |
| IUPAC InChI Key | HQABUPZFAYXKJW-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3 |
| IUPAC Name | butan-1-amine |
| Common Name | n-butylamine |
| Canonical SMILES (Daylight) | CCCCN |
| Number of atoms | 16 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 15 |
| ChemSpider ID | 7716 |
| ChEMBL ID | 13968 |
| Visibility | Public |
| Molecule Tags | alkane amine I ATB3.0 validation Boulanger et al. Dodda et al. Gerber Marenich et al. Mobley et al. Shivakumar et al. |
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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) | 1000 | 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 | 10 days, 14:30:37 (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.
| Solvent > | Experimental Value (kJ.mol-1) | Experimental Uncertainty (kJ.mol-1) | Doi |
|---|---|---|---|
| water | -17.74 | 2.51 | doi:10.1021/ct050097l |
| water | -17.95 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| water | -17.95 | None | doi:10.1021/ct900587b |
| water | -17.97 | None | doi:10.1007/bf00646936 |
| undecane | -14.85 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| tetrachloroethene | -18.79 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| pentanol | -23.22 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| octanol | -22.30 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| octane | -14.39 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| nonane | -14.85 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| hexanol | -23.01 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| hexane | -15.15 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| heptanol | -22.59 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| heptane | -14.85 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| diethylether | -17.74 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| decanol | -21.84 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| decane | -14.85 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| cyclohexane | -16.40 | None | doi:10.1002/jcc.10052 |
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