Molecule Type | heteromolecule |
Residue Name (RNME) | 2CME |
Formula | C28H30O |
IUPAC InChI Key | ALFGKDIYERRGHF-YMOPEUHTSA-N |
IUPAC InChI | InChI=1S/C28H30O/c1-21-18-27(25-16-10-5-11-17-25)28(29,20-26(21)24-14-8-4-9-15-24)22(2)19-23-12-6-3-7-13-23/h3-18,22,26-27,29H,19-20H2,1-2H3/t22-,26-,27+,28-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC1=C[C@H](c2ccccc2)[C@@](C[C@@H]1c1ccccc1)(O)[C@H](Cc1ccccc1)C |
Number of atoms | 59 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249926 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:04:06 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted