Molecule Type | heteromolecule |
Residue Name (RNME) | ZW32 |
Formula | C40H56O3 |
IUPAC InChI Key | CYOFIOWDSAGDAB-ZIRXUSJCSA-N |
IUPAC InChI | InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-33(41)24-38(36,6)7)15-11-12-16-29(2)19-14-20-31(4)35-27-43-40(10)26-34(42)25-39(8,9)37(35)40/h11-23,33-34,36,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,36-,40+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC1(C[C@H](C=C([C@@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C1=C2[C@@](OC1)(C)C[C@H](CC2(C)C)O)\C)/C)/C)C)O)C |
Number of atoms | 99 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 331513 |
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 | 0:08:08 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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