Molecule Type | heteromolecule |
Residue Name (RNME) | 8QAI |
Formula | C81H131N15O30P |
IUPAC InChI Key | YAGORZXKBHEKIJ-MMCUVUIFSA-N |
IUPAC InChI | InChI=1S/C81H136N15O30P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-80(119)123-59-61(126-81(120)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)60-125-127(121,122)124-42-41-85-62(97)35-33-34-36-63(98)86-44-65(100)90-50-75(110)96(58-79(117)118)54-71(106)88-46-67(102)92-49-74(109)94(56-77(113)114)52-69(104)84-40-39-83-68(103)51-93(55-76(111)112)73(108)48-91-66(101)45-87-70(105)53-95(57-78(115)116)72(107)47-89-64(99)43-82/h17-20,61H,3-16,21-60,82H2,1-2H3,(H,83,103)(H,84,104)(H,85,97)(H,86,98)(H,87,105)(H,88,106)(H,89,99)(H,90,100)(H,91,101)(H,92,102)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,121,122)/b19-17-,20-18-/t61-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCCNC(=O)CCCCC(=O)NCC(=O)NCC(=O)N(CC(=O)NCC(=O)NCC(=O)N(CC(=O)NCCNC(=O)CN(C(=O)CNC(=O)CNC(=O)CN(C(=O)CNC(=O)CN)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC |
Number of atoms | 258 |
Net Charge | -5 |
Forcefield | multiple |
Molecule ID | 363365 |
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 | 2:00:06 (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