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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) | KIP4 |
Formula | C168H270N42O86 |
IUPAC InChI Key | RNVUUYKOASUWHN-KQRYRSQZSA-N |
IUPAC InChI | InChI=1S/C168H274N42O86/c1-59-137(247)183-47-109(237)179-43-105(233)176-42-104(232)178-46-108(236)182-50-112(240)210-102(230)40-36-90(154(264)208-86(32-24-28-82(172)160(275)276)150(260)192-66(8)156(267)268)204-142(252)64(6)188-146(256)70(12)282-136-120(200-78(20)226)168(290-98(58-218)132(136)296-164-114(194-72(14)220)124(244)122(242)92(52-212)286-164)292-128-94(54-214)288-166(116(126(128)246)196-74(16)222)294-130-96(56-216)284-162(278)118(198-76(18)224)134(130)280-68(10)144(254)186-63(5)141(251)203-89(153(263)207-85(31-23-27-81(171)159(273)274)149(259)191-65(7)155(265)266)35-39-101(229)209-111(239)49-181-107(235)45-177-103(231)41-175-106(234)44-180-110(238)48-184-138(248)60(2)190-148(258)84(30-22-26-80(170)158(271)272)206-152(262)88(34-38-100(174)228)202-140(250)62(4)187-145(255)69(11)281-135-119(199-77(19)225)167(289-97(57-217)131(135)295-163-113(193-71(13)219)123(243)121(241)91(51-211)285-163)291-127-93(53-213)287-165(115(125(127)245)195-73(15)221)293-129-95(55-215)283-161(277)117(197-75(17)223)133(129)279-67(9)143(253)185-61(3)139(249)201-87(33-37-99(173)227)151(261)205-83(147(257)189-59)29-21-25-79(169)157(269)270/h59-70,79-98,113-138,161-168,183-184,211-218,241-248,277-278H,21-58,169-172H2,1-20H3,(H2,173,227)(H2,174,228)(H,175,234)(H,176,233)(H,177,231)(H,178,232)(H,179,237)(H,180,238)(H,181,235)(H,182,236)(H,185,253)(H,186,254)(H,187,255)(H,188,256)(H,189,257)(H,190,258)(H,191,259)(H,192,260)(H,193,219)(H,194,220)(H,195,221)(H,196,222)(H,197,223)(H,198,224)(H,199,225)(H,200,226)(H,201,249)(H,202,250)(H,203,251)(H,204,252)(H,205,261)(H,206,262)(H,207,263)(H,208,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,209,229,239)(H,210,230,240)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,113+,114+,115+,116+,117-,118-,119-,120-,121+,122+,123-,124-,125-,126-,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137-,138-,161+,162+,163+,164+,165+,166+,167-,168-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H]([C@H]([C@H]3O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN[C@@H](O)[C@H](C)NC(=O)[C@H](CCC[C@@H](C(=O)O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)O[C@@H]3[C@H](NC(=O)C)[C@H](O[C@@H]4[C@H](O[C@H](O[C@H]5[C@H](O[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](O[C@@H]6[C@@H]([C@H](O[C@H]1[C@H]([C@H]2NC(=O)C)O)O[C@H](CO)[C@H]6O[C@H]1O[C@H](CO)[C@H]([C@H]([C@H]1NC(=O)C)O)O)NC(=O)C)C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC[C@@H](C(=O)O)N)O)C)CCC[C@@H](C(=O)O)N)CCC(=O)N)C)C)[C@H](NC(=O)C)[C@@H](O[C@@H]5CO)O)[C@@H]([C@@H]4O)NC(=O)C)CO)O[C@@H]([C@H]3O[C@H]1O[C@H](CO)[C@H]([C@H]([C@H]1NC(=O)C)O)O)CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC[C@@H](C(=O)O)N)NC(=O)C)O |
Number of atoms | 566 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 336055 |
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.