Click table to toggle details.
| 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 | Template |
| Total Processing Time | NA (hh:mm:ss) |
| Molecule Type | heteromolecule |
| Residue Name (RNME) | UO0J |
| Formula | C180H362N60O31 |
| IUPAC InChI Key | XZJYGUHKNJHXIT-PKQNNENOSA-N |
| IUPAC InChI | InChI=1S/C180H362N60O31/c181-91-31-1-61-121(182)151(241)212-92-32-2-62-122(183)152(242)213-93-33-3-63-123(184)153(243)214-94-34-4-64-124(185)154(244)215-95-35-5-65-125(186)155(245)216-96-36-6-66-126(187)156(246)217-97-37-7-67-127(188)157(247)218-98-38-8-68-128(189)158(248)219-99-39-9-69-129(190)159(249)220-100-40-10-70-130(191)160(250)221-101-41-11-71-131(192)161(251)222-102-42-12-72-132(193)162(252)223-103-43-13-73-133(194)163(253)224-104-44-14-74-134(195)164(254)225-105-45-15-75-135(196)165(255)226-106-46-16-76-136(197)166(256)227-107-47-17-77-137(198)167(257)228-108-48-18-78-138(199)168(258)229-109-49-19-79-139(200)169(259)230-110-50-20-80-140(201)170(260)231-111-51-21-81-141(202)171(261)232-112-52-22-82-142(203)172(262)233-113-53-23-83-143(204)173(263)234-114-54-24-84-144(205)174(264)235-115-55-25-85-145(206)175(265)236-116-56-26-86-146(207)176(266)237-117-57-27-87-147(208)177(267)238-118-58-28-88-148(209)178(268)239-119-59-29-89-149(210)179(269)240-120-60-30-90-150(211)180(270)271/h121-150H,1-120,181-211H2,(H,212,241)(H,213,242)(H,214,243)(H,215,244)(H,216,245)(H,217,246)(H,218,247)(H,219,248)(H,220,249)(H,221,250)(H,222,251)(H,223,252)(H,224,253)(H,225,254)(H,226,255)(H,227,256)(H,228,257)(H,229,258)(H,230,259)(H,231,260)(H,232,261)(H,233,262)(H,234,263)(H,235,264)(H,236,265)(H,237,266)(H,238,267)(H,239,268)(H,240,269)(H,270,271)/t121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N |
| Number of atoms | 633 |
| Net Charge | 30 |
| Forcefield | multiple |
| Molecule ID | 714598 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
