Molecule Type | heteromolecule |
Residue Name (RNME) | 21LQ |
Formula | C9H10O2 |
IUPAC InChI Key | NTPLXRHDUXRPNE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3 |
IUPAC Name | 1-(4-Methoxyphenyl)ethanone |
Common Name | Acetanisole |
Canonical SMILES (Daylight) | COc1ccc(cc1)C(=O)C |
Number of atoms | 21 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 30193 |
ChemSpider ID | 13835344 |
ChEMBL ID | 401912 |
Visibility | Public |
Molecule Tags | ATB3.0 validation Boulanger et al. Dodda et al. ketone Mobley et al. phenoxy |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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) | 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 | 6:21:01 (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.
Access to this feature is currently restricted
Status | Completed |
TI Solvent | SPC water |
Result | -28.1 +/- 1.4 kJ.mol-1 |
Experimental Solvent | water |
Experimental Value | -18.4 +/- 2.5 kJ.mol-1 |
ATB Version | 3.0 |
Completion Date | 2018-10-12 |
Access to this feature is currently restricted