Molecule Type | heteromolecule |
Residue Name (RNME) | 254W |
Formula | C128H191N3O92 |
IUPAC InChI Key | QFSSURICAQEAEZ-BHKYMMGOSA-N |
IUPAC InChI | InChI=1S/C128H191N3O92/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-26-96-27-25-28-97(73-96)202-85-98(223-120(155)201-72-69-196-115(150)191-62-59-186-110(145)181-52-51-180-107(142)183-54-56-188-112(147)193-64-66-198-117(152)204-76-87(3)216-122(157)208-80-91(7)220-126(161)212-84-95(11)222-128(163)210-82-93(9)218-124(159)206-78-89(5)214-119(154)200-71-68-195-114(149)190-61-58-185-109(144)178-48-46-175-104(139)172-42-40-169-101(136)166-36-34-133)74-130-30-29-129-31-32-131-99(134)164-37-38-167-102(137)170-43-44-173-105(140)176-49-50-179-106(141)182-53-55-187-111(146)192-63-65-197-116(151)203-75-86(2)215-121(156)207-79-90(6)219-125(160)211-83-94(10)221-127(162)209-81-92(8)217-123(158)205-77-88(4)213-118(153)199-70-67-194-113(148)189-60-57-184-108(143)177-47-45-174-103(138)171-41-39-168-100(135)165-35-33-132/h17-18,25,27-28,73,86-95,98,129-130,132-133H,12-16,19-24,26,29-72,74-85H2,1-11H3,(H,131,134)/b18-17+/t86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,98+/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)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](OC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCO)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](OC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCO)C)C)C)C)C |
Number of atoms | 414 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249911 |
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 | 11:10:33 (hh:mm:ss) |
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