Molecule Type | heteromolecule |
Residue Name (RNME) | YHDZ |
Formula | C98H151N3O62 |
IUPAC InChI Key | IOZCMNOXDRZIOF-HRYRKMMOSA-N |
IUPAC InChI | InChI=1S/C98H151N3O62/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-26-76-27-25-28-77(53-76)144-65-78(163-90(115)143-52-51-140-87(112)137-46-45-134-84(109)131-40-39-130-83(108)133-42-44-136-86(111)139-48-50-142-89(114)148-58-69(5)158-94(119)152-62-73(9)162-98(123)154-64-75(11)160-96(121)150-60-71(7)156-92(117)146-56-67(3)103)54-100-30-29-99-31-32-101-79(104)124-33-34-125-80(105)126-35-36-127-81(106)128-37-38-129-82(107)132-41-43-135-85(110)138-47-49-141-88(113)147-57-68(4)157-93(118)151-61-72(8)161-97(122)153-63-74(10)159-95(120)149-59-70(6)155-91(116)145-55-66(2)102/h17-18,25,27-28,53,66-75,78,99-100,102-103H,12-16,19-24,26,29-52,54-65H2,1-11H3,(H,101,104)/b18-17+/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,78-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCC/C=C/CCCCCCCc1cccc(c1)OC[C@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](O)C)C)C)C)C)CNCCNCCNC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](O)C)C)C)C)C |
Number of atoms | 314 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249904 |
Visibility | Public |
Molecule Tags |
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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 | 3:59:42 (hh:mm:ss) |
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