| Molecule Type | heteromolecule |
| Residue Name (RNME) | L3KA |
| Formula | C144H213N3O120 |
| IUPAC InChI Key | XAIIELYFQHRNHJ-JVSIGIDYSA-N |
| IUPAC InChI | InChI=1S/C144H213N3O120/c1-85(250-127(172)232-69-89(5)254-131(176)236-73-93(9)258-135(180)240-77-97(13)262-139(184)244-81-101(17)266-143(188)246-83-103(19)264-141(186)242-79-99(15)260-137(182)238-75-95(11)256-133(178)234-71-91(7)252-129(174)230-67-87(3)248-125(170)226-63-61-224-123(168)222-59-57-220-121(166)218-55-53-216-119(164)214-51-49-212-117(162)210-47-45-208-115(160)206-43-41-204-113(158)202-39-37-200-111(156)198-35-33-196-109(154)194-31-29-192-107(152)190-27-25-148)65-228-105(150)146-23-21-145-22-24-147-106(151)229-66-86(2)251-128(173)233-70-90(6)255-132(177)237-74-94(10)259-136(181)241-78-98(14)263-140(185)245-82-102(18)267-144(189)247-84-104(20)265-142(187)243-80-100(16)261-138(183)239-76-96(12)257-134(179)235-72-92(8)253-130(175)231-68-88(4)249-126(171)227-64-62-225-124(169)223-60-58-221-122(167)219-56-54-217-120(165)215-52-50-213-118(163)211-48-46-209-116(161)207-44-42-205-114(159)203-40-38-201-112(157)199-36-34-197-110(155)195-32-30-193-108(153)191-28-26-149/h85-104,145,148-149H,21-84H2,1-20H3,(H,146,150)(H,147,151)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)NCCNCCNC(=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)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)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCO)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C |
| Number of atoms | 480 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1249827 |
| 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 | 17:30:06 (hh:mm:ss) |
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