| Molecule Type | heteromolecule |
| Residue Name (RNME) | _I0H |
| Formula | C7H8O |
| IUPAC InChI Key | IWDCLRJOBJJRNH-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 |
| IUPAC Name | 4-Methylphenol |
| Common Name | 4-Methylphenol |
| Canonical SMILES (Daylight) | Cc1ccc(cc1)O |
| Number of atoms | 16 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 17 |
| ChemSpider ID | 13839082 |
| ChEMBL ID | 16645 |
| PDB hetId | PCR |
| Visibility | Public |
| Molecule Tags | ATB3.0 validation Boulanger et al. Dodda et al. Gerber Marenich et al. Mobley et al. phenol phenyl Shivakumar et al. |
Generating ...
Generating ...
Generating ...
Click table to toggle details.
| 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, 14:29:17 (hh:mm:ss) |
Access to this feature is currently restricted
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 | -25.65 | 2.51 | doi:10.1021/ct050097l |
| water | -25.67 | None | doi:10.1007/bf00646936 |
| pentanol | -38.70 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| octanol | -36.99 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| octane | -25.90 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| methylenechloride | -32.26 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| hexanol | -38.53 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| hexane | -24.52 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| hexadecane | -24.60 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| heptanol | -38.33 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| heptane | -24.14 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| decanol | -37.28 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| decane | -25.10 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| cyclohexane | -24.64 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| chloroform | -31.76 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
Access to this feature is currently restricted
| Status | Completed |
| TI Solvent | ATB3.0 hexane |
| Result | -22.7 +/- 1.4 kJ.mol-1 |
| Experimental Solvent | hexane |
| Experimental Value | -24.5 +/- 0.8 kJ.mol-1 |
| ATB Version | 3.0 |
| Completion Date | 2018-10-12 |
Access to this feature is currently restricted
| Status | Completed |
| TI Solvent | SPC water |
| Result | -25.6 +/- 1.5 kJ.mol-1 |
| Experimental Solvent | water |
| Experimental Value | -25.7 +/- NA kJ.mol-1 |
| ATB Version | 3.0 |
| Completion Date | 2018-10-12 |
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 