Molecule Type | heteromolecule |
Residue Name (RNME) | VYBP |
Formula | C88H135N3O56 |
IUPAC InChI Key | XIJIILPWBPXGKK-SHXLXTJCSA-N |
IUPAC InChI | InChI=1S/C88H135N3O56/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-68-23-21-24-69(53-68)134-61-70(147-84(107)133-52-49-128-79(102)123-42-41-122-76(99)125-44-46-130-81(104)136-56-63(3)144-86(109)140-60-67(7)146-88(111)138-58-65(5)142-83(106)132-51-48-127-78(101)120-38-36-117-73(96)114-32-30-93)54-90-26-25-89-27-28-91-71(94)112-33-34-115-74(97)118-39-40-121-75(98)124-43-45-129-80(103)135-55-62(2)143-85(108)139-59-66(6)145-87(110)137-57-64(4)141-82(105)131-50-47-126-77(100)119-37-35-116-72(95)113-31-29-92/h13-14,21,23-24,53,62-67,70,89-90,92-93H,8-12,15-20,22,25-52,54-61H2,1-7H3,(H,91,94)/b14-13+/t62-,63-,64-,65-,66-,67-,70+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCC/C=C/CCCCCCCc1cccc(c1)OC[C@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@@H](OC(=O)OC[C@@H](OC(=O)OC[C@@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCO)C)C)C)CNCCNCCNC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@@H](OC(=O)OC[C@@H](OC(=O)OC[C@@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCO)C)C)C |
Number of atoms | 282 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249910 |
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 | 3:46:07 (hh:mm:ss) |
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