| Molecule Type | heteromolecule |
| Residue Name (RNME) | _I1R |
| Formula | C8H10O |
| IUPAC InChI Key | WRMNZCZEMHIOCP-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 |
| IUPAC Name | 2-PHENYLETHANOL |
| Common Name | Phenylethylalcohol |
| Canonical SMILES (Daylight) | OCCc1ccccc1 |
| Number of atoms | 19 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 63 |
| Tautomer Group ID | 808 |
| ChemSpider ID | 5830 |
| ChEMBL ID | 448500 |
| Clinial Phase (ChEMBL) | 4 |
| PDB hetId | PEL |
| Visibility | Public |
| Molecule Tags | alcohol I ATB3.0 validation Boulanger et al. Dodda et al. Mobley et al. phenyl |
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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 | 5 days, 12:46:07 (hh:mm:ss) |
Compare All Topologies (2)RMSD Matrix (2)
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
|---|---|---|---|---|---|---|---|
| 30470 | C8H10O | 2-PHENYLETHANOL | 19 | 0 | ATB | -1.792 | Compare with |
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