| Molecule Type | heteromolecule |
| Residue Name (RNME) | Y7A7 |
| Formula | C40H38 |
| IUPAC InChI Key | SAZKKBFRUONKRL-USEUSAQFSA-N |
| IUPAC InChI | InChI=1S/C40H38/c1-6-17-33(18-7-1)21-16-28-38(35-22-10-3-11-23-35)31-40(37-26-14-5-15-27-37)32-39(36-24-12-4-13-25-36)30-29-34-19-8-2-9-20-34/h1-27,29-30,38-40H,28,31-32H2/b21-16-,30-29-/t38-,39+,40-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | c1ccc(cc1)/C=C\C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)/C=C\c1ccccc1 |
| Number of atoms | 78 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 763363 |
| 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 | 0:12:49 (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 |
|---|---|---|---|---|---|---|---|
| 760727 | C40H38 | - | 78 | 0 | ATB | N/A | Compare with |
| 763363 | C40H38 | - | 78 | 0 | ATB | N/A | Compare with |
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