Molecule Type | heteromolecule |
Residue Name (RNME) | Z96C |
Formula | C33H52O4 |
IUPAC InChI Key | IQFXWNCCICUKMD-DDAOKVNJSA-N |
IUPAC InChI | InChI=1S/C33H54O4/c1-32-21-19-25(34)23-24(32)15-16-26-27-17-18-29(33(27,2)22-20-28(26)32)30(35)13-11-9-7-5-3-4-6-8-10-12-14-31(36)37/h24,26-29H,3-23H2,1-2H3,(H,36,37)/t24-,26+,27-,28-,29+,32+,33+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1CC[C@]2(C)[C@H](C1)CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@H]2C(=O)CCCCCCCCCCCCC(=O)O |
Number of atoms | 89 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 539609 |
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 | 2:12:07 (hh:mm:ss) |
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