Molecule Type | heteromolecule |
Residue Name (RNME) | JFJQ |
Formula | C23H38O |
IUPAC InChI Key | PBEMFWGJRHQMEI-CALCHBBNSA-N |
IUPAC InChI | InChI=1S/C23H38O/c1-8-9-16-10-12-17(13-11-16)18-14-19(22(2,3)4)21(24)20(15-18)23(5,6)7/h14-17,24H,8-13H2,1-7H3/t16-,17+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC[C@@H]1CC[C@@H](CC1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C |
Number of atoms | 62 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1670872 |
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 | 0:04:00 (hh:mm:ss) |
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