Molecule Type | heteromolecule |
Residue Name (RNME) | LUPV |
Formula | C13H16N2O2 |
IUPAC InChI Key | IRYPTYDQZLXLRX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H17N2O2/c1-11-14-7-8-15(11)9-10-17-13-5-3-12(16-2)4-6-13/h3-7H,8-10H2,1-2H3 |
IUPAC Name | 1-[2-(4-methoxyphenoxy)ethyl]-2-methylimidazole |
Common Name | 1-[2-(4-Methoxyphenoxy)ethyl]-2-methyl-1H-imidazole |
Canonical SMILES (Daylight) | COc1ccc(cc1)OCCN1C=[CH]=[N]=C1C |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249401 |
ChemSpider ID | 775476 |
ChEMBL ID | 1625941 |
Visibility | Public |
Molecule Tags |
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 | 17:14:41 (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