Molecule Type | heteromolecule |
Residue Name (RNME) | QJTQ |
Formula | C23H28O3 |
IUPAC InChI Key | LSVXFMRCYMRCNX-IYARVYRRSA-N |
IUPAC InChI | InChI=1S/C23H28O3/c1-3-4-17-5-7-18(8-6-17)19-9-15-22(16-10-19)26-23(24)20-11-13-21(25-2)14-12-20/h9-18H,3-8H2,1-2H3/t17-,18- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)OC(=O)c1ccc(cc1)OC |
Number of atoms | 54 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1670815 |
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 | 0:04:53 (hh:mm:ss) |
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