Molecule Type | heteromolecule |
Residue Name (RNME) | 1POM |
Formula | C29H36O2 |
IUPAC InChI Key | JSLKWEGYHJKJRU-JIBACQESSA-N |
IUPAC InChI | InChI=1S/C29H36O2/c1-3-5-6-8-24-9-11-25(12-10-24)13-14-26-17-21-28(22-18-26)31-29(30)27-19-15-23(7-4-2)16-20-27/h9-12,17-18,21-23,27H,3-8,15-16,19-20H2,1-2H3/t23-,27- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCc1ccc(cc1)C#Cc1ccc(cc1)OC(=O)[C@@H]1CC[C@H](CC1)CCC |
Number of atoms | 67 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1670822 |
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 | 0:04:03 (hh:mm:ss) |
Access to this feature is currently restricted