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 |
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) |
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