Molecule Type | heteromolecule |
Residue Name (RNME) | 0AFF |
Formula | C22H31O3 |
IUPAC InChI Key | FESRNIKQRJTRLX-UTMXQLELSA-N |
IUPAC InChI | InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,14-17,20,23-24H,2,5-9,11H2,1,3-4H3/t12-,14+,15-,16-,17-,20+,21-,22+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@H]2C(=C)O)C)C |
Number of atoms | 56 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 603979 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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