Molecule Type | heteromolecule |
Residue Name (RNME) | 7F5C |
Formula | C136H259N9O42 |
IUPAC InChI Key | ZNUZCIOYROBFNU-NEMZXNNLSA-N |
IUPAC InChI | InChI=1S/C136H259N9O42/c1-18-23-28-33-38-43-48-53-58-63-68-73-96(155)137-101-111(161)110(160)87(78-146)172-129(101)180-120-89(80-148)173-130(102(112(120)162)138-97(156)74-69-64-59-54-49-44-39-34-29-24-19-2)181-121-90(81-149)174-131(103(113(121)163)139-98(157)75-70-65-60-55-50-45-40-35-30-25-20-3)182-122-91(82-150)175-132(104(114(122)164)140-99(158)76-71-66-61-56-51-46-41-36-31-26-21-4)183-123-92(83-151)176-133(105(115(123)165)141-100(159)77-72-67-62-57-52-47-42-37-32-27-22-5)184-125-93(84-152)177-135(107(117(125)167)143(9,10)11)186-127-95(86-154)179-136(109(119(127)169)145(15,16)17)187-126-94(85-153)178-134(108(118(126)168)144(12,13)14)185-124-88(79-147)171-128(170)106(116(124)166)142(6,7)8/h87-95,101-136,146-154,160-170H,18-86H2,1-17H3,(H,137,155)(H,138,156)(H,139,157)(H,140,158)(H,141,159)/t87-,88-,89+,90+,91+,92+,93-,94-,95+,101+,102+,103-,104-,105+,106+,107+,108-,109-,110+,111+,112+,113-,114+,115-,116+,117-,118+,119+,120+,121+,122+,123+,124+,125-,126-,127-,128+,129+,130+,131-,132-,133-,134+,135-,136-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCC(=O)N[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1NC(=O)CCCCCCCCCCCCC)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)CCCCCCCCCCCCC)O)O[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1NC(=O)CCCCCCCCCCCCC)O)O)CO)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@@H]1O)NC(=O)CCCCCCCCCCCCC)O[C@H]1[C@H](CO)O[C@H]([C@@H]([C@@H]1O)[N](C)(C)C)O[C@H]1[C@@H](CO)O[C@H]([C@H]([C@H]1O)[N](C)(C)C)O[C@H]1[C@H](CO)O[C@@H]([C@H]([C@H]1O)[N](C)(C)C)O[C@@H]1[C@H](CO)O[C@H]([C@@H]([C@H]1O)[N](C)(C)C)O |
Number of atoms | 446 |
Net Charge | 4 |
Forcefield | multiple |
Molecule ID | 719181 |
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 | 11:52:09 (hh:mm:ss) |
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