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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) | JK77 |
Formula | C164H270N42O78 |
IUPAC InChI Key | ZGKMVSANGVZNQE-VYIWOPLYSA-N |
IUPAC InChI | InChI=1S/C164H270N42O78/c1-63-137(243)181-53-111(235)179-51-109(233)177-49-107(231)175-47-105(229)173-45-103(227)171-43-27-23-31-85(149(255)189-69(7)155(261)262)205-153(259)89(35-39-101(169)225)201-140(246)66(4)184-144(250)72(10)268-134-118(196-80(18)220)158(266)272-96(60-212)130(134)282-162-116(194-78(16)218)126(242)128(94(58-210)276-162)280-164-120(198-82(20)222)136(132(98(62-214)278-164)284-160-114(192-76(14)216)124(240)122(238)92(56-208)274-160)270-74(12)146(252)186-68(6)142(248)202-90(36-40-102(170)226)154(260)206-86(150(256)190-70(8)156(263)264)32-24-28-44-172-104(228)46-174-106(230)48-176-108(232)50-178-110(234)52-180-112(236)54-182-138(244)64(2)188-148(254)84(30-22-26-42-166)204-152(258)88(34-38-100(168)224)200-141(247)67(5)185-145(251)73(11)269-135-119(197-81(19)221)163(277-97(61-213)131(135)283-159-113(191-75(13)215)123(239)121(237)91(55-207)273-159)279-127-93(57-209)275-161(115(125(127)241)193-77(15)217)281-129-95(59-211)271-157(265)117(195-79(17)219)133(129)267-71(9)143(249)183-65(3)139(245)199-87(33-37-99(167)223)151(257)203-83(147(253)187-63)29-21-25-41-165/h63-74,83-98,113-136,157-164,207-214,237-242,265-266H,21-62,165-166H2,1-20H3,(H2,167,223)(H2,168,224)(H2,169,225)(H2,170,226)(H,171,227)(H,172,228)(H,173,229)(H,174,230)(H,175,231)(H,176,232)(H,177,233)(H,178,234)(H,179,235)(H,180,236)(H,181,243)(H,182,244)(H,183,249)(H,184,250)(H,185,251)(H,186,252)(H,187,253)(H,188,254)(H,189,255)(H,190,256)(H,191,215)(H,192,216)(H,193,217)(H,194,218)(H,195,219)(H,196,220)(H,197,221)(H,198,222)(H,199,245)(H,200,247)(H,201,246)(H,202,248)(H,203,257)(H,204,258)(H,205,259)(H,206,260)(H,261,262)(H,263,264)/t63-,64-,65+,66+,67+,68-,69+,70-,71+,72+,73+,74-,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+,157-,158-,159-,160+,161-,162-,163+,164+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@H]3[C@@H](CO)O[C@@H]([C@H]([C@@H]3O)NC(=O)C)O[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)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](O[C@H]3[C@H](O[C@H]4O[C@@H]([C@H](O[C@H]5[C@H]([C@H](O[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](NC1=O)C)C(=O)N[C@@H](C(=O)O)C)CCC(=O)N)C)C)[C@@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)[C@@H](O5)CO)NC(=O)C)[C@@H](O)[C@@H]4NC(=O)C)CO)[C@@H](CO)O[C@H]([C@@H]3NC(=O)C)O)C)C)CCC(=O)N)C(=O)N[C@H](C(=O)O)C)NC(=O)C)O)O[C@H]([C@H]2O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1NC(=O)C)O)O)CO |
Number of atoms | 554 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 336076 |
Visibility | Public |
Molecule Tags |
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