| Molecule Type | heteromolecule |
| Residue Name (RNME) | RDCA |
| Formula | C40H54O6 |
| IUPAC InChI Key | IOGXUTZMCFOAOS-JAIHNNQWSA-N |
| IUPAC InChI | InChI=1S/C40H54O6/c1-24-13-19-39-22-21-38(7)37(6)18-14-29-35(3,4)31(45-32(42)12-10-26-9-11-27(41)28(23-26)44-8)16-17-36(29,5)30(37)15-20-40(38,46-34(39)43)33(39)25(24)2/h9-12,15,20,23-25,29-31,33,41H,13-14,16-19,21-22H2,1-8H3/b12-10+/t24-,25+,29+,30-,31+,33+,36+,37-,38+,39+,40+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)CC[C@@]2([C@@H]4[C@@H](C)[C@H](C)CC2)C(=O)O3)C)C)ccc1O |
| Number of atoms | 100 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1249891 |
| 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 | 0:06:02 (hh:mm:ss) |
The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) > | Compare |
|---|---|---|---|---|---|---|---|
| 1249776 | C40H54O6 | - | 100 | 0 | ATB | N/A | Compare with |
| 1249891 | C40H54O6 | - | 100 | 0 | ATB | N/A | Compare with |
| 1249919 | C40H54O6 | - | 100 | 0 | ATB | N/A | Compare with |
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