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. |
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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 | 10 days, 14:29:17 (hh:mm:ss) |
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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 |
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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