Molecule Type | heteromolecule |
Residue Name (RNME) | FAHF |
Formula | C26H49N5O2 |
IUPAC InChI Key | GIJUWKANPUDUCB-DCWGKIBASA-N |
IUPAC InChI | InChI=1S/C26H49N5O2/c1-19-10-11-20-6-5-9-23(25(20)28-19)33-24-13-12-21(18-27-24)26(29-32)31-16-14-30(15-17-31)22-7-3-2-4-8-22/h19-29,32H,2-18H2,1H3/t19-,20+,21+,23+,24+,25-,26+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | ON[C@H](N1CCN(CC1)C1CCCCC1)[C@@H]1CC[C@H](NC1)O[C@@H]1CCC[C@H]2[C@@H]1N[C@@H](C)CC2 |
Number of atoms | 82 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568839 |
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 | 0:03:10 (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