Molecule Type | heteromolecule |
Residue Name (RNME) | 6ADR |
Formula | C58H82N2O2 |
IUPAC InChI Key | COEOKAAOLCCOLW-UWGNJQTFSA-N |
IUPAC InChI | InChI=1S/C58H82N2O2/c1-5-7-9-11-13-15-17-19-21-26-44-57(61)59(3,46-52-40-32-38-49-34-28-30-42-54(49)52)48-56(51-36-24-23-25-37-51)60(4,47-53-41-33-39-50-35-29-31-43-55(50)53)58(62)45-27-22-20-18-16-14-12-10-8-6-2/h23-25,28-43,56H,5-22,26-27,44-48H2,1-4H3/t56-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCC(=O)[N](C[C@H]([N](C(=O)CCCCCCCCCCCC)(Cc1cccc2c1cccc2)C)c1ccccc1)(Cc1cccc2c1cccc2)C |
Number of atoms | 144 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 1156712 |
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 | 0:09:59 (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