Molecule Type | heteromolecule |
Residue Name (RNME) | 7FVE |
Formula | C150H262O40 |
IUPAC InChI Key | QPPCXSVRZOSPEH-BAXQTHOISA-N |
IUPAC InChI | InChI=1S/C150H262O40/c1-41-51-61-71-83-141(21,22)131(161)172-94-82-113(173-104(12)152)116(183-133(163)143(25,26)85-73-63-53-43-3)96-117(175-106(14)154)125(185-135(165)145(29,30)87-75-65-55-45-5)98-119(177-108(16)156)127(187-137(167)147(33,34)89-77-67-57-47-7)100-121(179-110(18)158)129(189-139(169)149(37,38)91-79-69-59-49-9)102-123(181-112(20)160)130(190-140(170)150(39,40)92-80-70-60-50-10)101-122(180-111(19)159)128(188-138(168)148(35,36)90-78-68-58-48-8)99-120(178-109(17)157)126(186-136(166)146(31,32)88-76-66-56-46-6)97-118(176-107(15)155)124(184-134(164)144(27,28)86-74-64-54-44-4)95-115(174-105(13)153)114(81-93-171-103(11)151)182-132(162)142(23,24)84-72-62-52-42-2/h113-130H,41-102H2,1-40H3/t113-,114+,115-,116+,117-,118-,119-,120-,121-,122-,123-,124+,125+,126+,127+,128+,129+,130+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCC(C(=O)O[C@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@H](OC(=O)C)CCOC(=O)C(CCCCCC)(C)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)CCOC(=O)C)OC(=O)C)OC(=O)C)(C)C |
Number of atoms | 452 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 350955 |
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 | 11:54:33 (hh:mm:ss) |
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