Molecule Type | heteromolecule |
Residue Name (RNME) | SBWV |
Formula | C16H26O2 |
IUPAC InChI Key | JYCQQPHGFMYQCF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3 |
IUPAC Name | 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol |
Common Name | 2-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol |
Canonical SMILES (Daylight) | OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 459019 |
ChemSpider ID | 5388 |
ChEMBL ID | 39763 |
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 | 4:28:10 (hh:mm:ss) |
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