| Molecule Type | heteromolecule |
| Residue Name (RNME) | ISOP |
| Formula | C3H8O |
| IUPAC InChI Key | KFZMGEQAYNKOFK-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 |
| IUPAC Name | Propan-2-ol |
| Common Name | Isopropanol |
| Canonical SMILES (Daylight) | CC(O)C |
| Number of atoms | 12 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 113 |
| ChemSpider ID | 3644 |
| ChEMBL ID | 582 |
| PDB hetId | IPA |
| Visibility | Public |
| Molecule Tags | alcohol II 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) | 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 | 2:21:01 (hh:mm:ss) |
Access to this feature is currently restricted
| Status | Completed |
| TI Solvent | SPC water |
| Result | -21.0 +/- 1.1 kJ.mol-1 |
| Experimental Solvent | water |
| Experimental Value | -19.9 +/- NA kJ.mol-1 |
| ATB Version | 3.0 |
| Completion Date | 2018-10-12 |
Access to this feature is currently restricted
| Status | Completed |
| TI Solvent | ATB3.0 hexane |
| Result | -11.3 +/- 1.1 kJ.mol-1 |
| Experimental Solvent | None |
| Experimental Value | NA +/- NA kJ.mol-1 |
| ATB Version | 3.0 |
| Completion Date | 2018-10-12 |
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.
