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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) | ZZA1 |
Formula | C184H327N53O49S |
IUPAC InChI Key | YZFVHTYVYYVLOX-YWBVDABZSA-N |
IUPAC InChI | InChI=1S/C184H327N53O49S/c1-29-103(20)150(236-179(282)136(93-240)233-178(281)135(92-239)232-177(280)134(82-111-84-198-114-49-31-30-48-113(111)114)230-169(272)126(65-74-287-28)212-139(244)83-192)182(285)231-133(81-100(14)15)176(279)218-116(51-34-41-68-187)159(262)201-90-145(250)234-148(101(16)17)180(283)203-88-142(247)213-115(50-33-40-67-186)158(261)199-87-144(249)216-128(76-95(4)5)172(275)229-132(80-99(12)13)175(278)222-120(55-38-45-72-191)170(273)237-151(110(27)241)183(286)210-108(25)154(257)217-118(53-36-43-70-189)166(269)228-129(77-96(6)7)171(274)209-107(24)156(259)227-131(79-98(10)11)173(276)220-117(52-35-42-69-188)162(265)207-105(22)152(255)206-106(23)155(258)225-127(75-94(2)3)161(264)202-85-140(245)205-104(21)153(256)226-130(78-97(8)9)174(277)221-119(54-37-44-71-190)165(268)224-125(60-64-147(253)254)163(266)208-109(26)157(260)235-149(102(18)19)181(284)204-89-143(248)214-122(57-61-137(193)242)160(263)200-86-141(246)215-123(59-63-146(251)252)167(270)223-124(58-62-138(194)243)168(271)219-121(56-46-73-197-184(195)196)164(267)211-112(91-238)47-32-39-66-185/h30-31,48-49,60,64,84,91,94-110,112,115-136,148-151,197-198,239-241H,29,32-47,50-59,61-63,65-83,85-90,92-93,192,195-196H2,1-28,185-191H3,(H2,193,242)(H2,194,243)(H,199,261)(H,200,263)(H,201,262)(H,202,264)(H,203,283)(H,204,284)(H,205,245)(H,206,255)(H,207,265)(H,208,266)(H,209,274)(H,210,286)(H,211,267)(H,212,244)(H,213,247)(H,214,248)(H,215,246)(H,216,249)(H,217,257)(H,218,279)(H,219,271)(H,220,276)(H,221,277)(H,222,278)(H,223,270)(H,224,268)(H,225,258)(H,226,256)(H,227,259)(H,228,269)(H,229,275)(H,230,272)(H,231,285)(H,232,280)(H,233,281)(H,234,250)(H,235,260)(H,236,282)(H,237,273)(H,251,252)(H,253,254)/b64-60-/t103-,104-,105-,106-,107-,108-,109-,110+,112-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,148-,149-,150-,151-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3])C=O)CCCNC(=[NH2])N)CCC(=O)N)CCC(=O)O)CCC(=O)N)C(C)C)C)/C=C\C(=O)O)CCCC[NH3])CC(C)C)C)CC(C)C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)CN)CCSC)CO)CO)CC(C)C)CCCC[NH3])CCCC[NH3])CC(C)C)CC(C)C)CCCC[NH3])C)CCCC[NH3])CC(C)C)C)CC(C)C |
Number of atoms | 614 |
Net Charge | 6 |
Forcefield | multiple |
Molecule ID | 458671 |
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.