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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | JYXR |
Formula | C180H332N30O30 |
IUPAC InChI Key | XSSPKWZLSMVPKH-BPXLGFFPSA-N |
IUPAC InChI | InChI=1S/C180H332N30O30/c1-32-64-181-151(211)63-62-123(153(213)183-66-34-3)95-125(155(215)185-68-36-5)97-127(157(217)187-70-38-7)99-129(159(219)189-72-40-9)101-131(161(221)191-74-42-11)103-133(163(223)193-76-44-13)105-135(165(225)195-78-46-15)107-137(167(227)197-80-48-17)109-139(169(229)199-82-50-19)111-141(171(231)201-84-52-21)113-143(173(233)203-86-54-23)115-145(175(235)205-88-56-25)117-147(177(237)207-90-58-27)119-149(179(239)209-92-60-29)121-150(180(240)210-93-61-30)120-148(178(238)208-91-59-28)118-146(176(236)206-89-57-26)116-144(174(234)204-87-55-24)114-142(172(232)202-85-53-22)112-140(170(230)200-83-51-20)110-138(168(228)198-81-49-18)108-136(166(226)196-79-47-16)106-134(164(224)194-77-45-14)104-132(162(222)192-75-43-12)102-130(160(220)190-73-41-10)100-128(158(218)188-71-39-8)98-126(156(216)186-69-37-6)96-124(154(214)184-67-35-4)94-122(31)152(212)182-65-33-2/h122-150H,32-121H2,1-31H3,(H,181,211)(H,182,212)(H,183,213)(H,184,214)(H,185,215)(H,186,216)(H,187,217)(H,188,218)(H,189,21 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCNC(=O)CC[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C[C@@H](C(=O)NCCC)C |
Number of atoms | 572 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303873 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.