Molecule Type | heteromolecule |
Residue Name (RNME) | OZ02 |
Formula | C8H10O2 |
IUPAC InChI Key | MOEFFSWKSMRFRQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3 |
IUPAC Name | 2-Ethoxyphenol |
Common Name | 2-Ethoxyphenol |
Canonical SMILES (Daylight) | CCOc1ccccc1O |
Number of atoms | 20 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1640290 |
ChemSpider ID | 60121 |
ChEMBL ID | 225436 |
PDB hetId | 261 |
Visibility | Public |
Molecule Tags |
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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 | 0:52:03 (hh:mm:ss) |
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