Molecule Type | heteromolecule |
Residue Name (RNME) | REG5 |
Formula | C47H93N2O6P |
IUPAC InChI Key | IAWPTCOCXCVMIU-KTGWSHDBSA-N |
IUPAC InChI | InChI=1S/C47H94N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h22-23,38,40,45-46,50H,6-21,24-37,39,41-44H2,1-5H3,(H,48,51)(H,52,53)/b23-22+,40-38+/t45-,46+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCC/C=C/CCCCCCCCCCC(=O)N[C@@H](CO[P@](=O)(O)OCC[N](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCCCC |
Number of atoms | 149 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 598124 |
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 | 0:19:07 (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