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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 | 0:00:01 (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | J97X |
Formula | C197H338N5O111P4 |
IUPAC InChI Key | LCDWNPZRXDARML-ZVBVNFKWSA-N |
IUPAC InChI | InChI=1S/C197H349N5O111P4/c1-12-18-24-30-36-42-43-49-55-61-67-73-124(229)279-103(71-65-59-53-47-40-34-28-22-16-5)77-126(231)291-167-131(202-122(227)76-102(70-64-58-52-46-39-33-27-21-15-4)278-123(228)72-66-60-54-48-41-35-29-23-17-6)179(274-93-119-142(242)165(290-125(230)75-101(219)69-63-57-51-45-38-32-26-20-14-3)130(183(288-119)313-317(270,271)272)201-121(226)74-100(218)68-62-56-50-44-37-31-25-19-13-2)289-120(164(167)310-314(261,262)263)94-275-196(194(257)258)79-110(307-197(195(259)260)78-104(220)134(234)158(308-197)106(222)81-204)163(161(309-196)108(224)83-206)296-187-155(255)170(176(311-315(264,265)266)159(293-187)107(223)82-205)301-188-156(256)171(177(312-316(267,268)269)160(294-188)109(225)92-273-184-151(251)146(246)150(250)157(292-184)105(221)80-203)300-186-154(254)168(140(240)116(89-212)284-186)298-193-178(169(141(241)117(90-213)286-193)299-180-127(198-97(9)215)143(243)135(235)111(84-207)280-180)306-192-175(303-185-152(252)145(245)137(237)113(86-209)283-185)153(253)162(118(91-214) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@H]([C@H](O3)[C@@H](CO)O)O)C(=O)O)[C@H]([C@H](O2)[C@@H](CO)O)O[C@H]2O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H]([C@H](CO[C@H]3O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]3O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2NC(=O)C)O)O)O)O)O)O)O)O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)OP(=O)(O)O)OP(=O)(O)O)C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC |
Number of atoms | 655 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 325254 |
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.