Molecule Type | heteromolecule |
Residue Name (RNME) | Z3LP |
Formula | C26H40O7 |
IUPAC InChI Key | QAZUYOWOVDRWER-DITDEXOOSA-N |
IUPAC InChI | InChI=1S/C26H40O7/c1-15(11-12-27)9-10-21-16(2)22(32-18(4)29)23(33-19(5)30)24-25(6,7)13-20(31-17(3)28)14-26(21,24)8/h11,20,22-24,27H,9-10,12-14H2,1-8H3/b15-11+/t20-,22-,23+,24-,26+/m0/s1 |
IUPAC Name | [(1S,2S,4aS,6S,8aS)-2,6-diacetyloxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate |
Common Name | (1S,2S,4aS,6S,8aS)-4-[(3E)-5-Hydroxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,2,6-triyltriacetate |
Canonical SMILES (Daylight) | OC/C=C(/CCC1=C(C)[C@H](OC(=O)C)[C@H]([C@@H]2[C@]1(C)C[C@@H](OC(=O)C)CC2(C)C)OC(=O)C)\C |
Number of atoms | 73 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335445 |
ChemSpider ID | 10184063 |
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 | 0:06:08 (hh:mm:ss) |
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