Molecule Type | heteromolecule |
Residue Name (RNME) | 6J6L |
Formula | C22H31O3 |
IUPAC InChI Key | GPXUZKZEKGZVGG-WZYQIZRJSA-N |
IUPAC InChI | InChI=1S/C22H34O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,15-19,23H,4-12H2,1-3H3/t15-,16+,17+,18+,19+,21+,22+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@@H](CC[C@]12C)O |
Number of atoms | 56 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 603823 |
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 | 3:30:11 (hh:mm:ss) |
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