Molecule Type | heteromolecule |
Residue Name (RNME) | 58C4 |
Formula | C27H42O3 |
IUPAC InChI Key | JZKQDLBQLMQRBF-KURDIJIDSA-N |
IUPAC InChI | InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h6,10-11,14,18,22-25,28-30H,2,7-9,12-13,15-17H2,1,3-5H3/b14-6+,20-10+,21-11+/t18-,22-,23-,24+,25+,27-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H]1C[C@H](O)C(=C)/C(=C/C=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C/C=C/C(O)(C)C)C)C)/C1 |
Number of atoms | 72 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 20740 |
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 | 0:05:19 (hh:mm:ss) |
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