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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) | DRX8 |
Formula | C195H302O135P |
IUPAC InChI Key | FRSHZUIGXNTGRV-NTBMASCQSA-N |
IUPAC InChI | InChI=1S/C195H311O135P/c1-26-27-28-29-30-31-32-33-34-35-36-37-38-39-99(221)281-48-82(204)49-282-331(271,272)330-195(187(269)270)47-90(212)140(148(322-195)98(220)57-280-81(25)203)306-179-163(124(246)108(230)66(10)298-179)314-171-132(254)155(115(237)73(17)290-171)329-194(186(267)268)46-89(211)139(147(321-194)97(219)56-279-80(24)202)305-178-162(123(245)107(229)65(9)297-178)313-170-131(253)154(114(236)72(16)289-170)328-193(185(265)266)45-88(210)138(146(320-193)96(218)55-278-79(23)201)304-177-161(122(244)106(228)64(8)296-177)312-169-130(252)153(113(235)71(15)288-169)327-192(184(263)264)44-87(209)137(145(319-192)95(217)54-277-78(22)200)303-176-160(121(243)105(227)63(7)295-176)311-168-129(251)152(112(234)70(14)287-168)326-191(183(261)262)43-86(208)136(144(318-191)94(216)53-276-77(21)199)302-175-159(120(242)104(226)62(6)294-175)310-167-128(250)151(111(233)69(13)286-167)325-190(182(259)260)42-85(207)135(143(317-190)93(215)52-275-76(20)198)301-174-158(119(241)103(225)61(5)293-174)309-166-127(249 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O[C@]1(C[C@@H](O)[C@H]([C@H](O1)[C@H](COC(=O)C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@]1(C[C@@H](O)[C@H]([C@H](O1)[C@H](COC(=O)C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@]1(C[C@@H](O)[C@H]([C@H](O1)[C@H](COC(=O)C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@]1(C[C@@H](O)[C@H]([C@H](O1)[C@H](COC(=O)C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@]1(C[C@@H](O)[C@H]([C@H](O1)[C@H](COC(=O)C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@]1(C[C@@H](O)[C@H]([C@H](O1)[C@H](COC(=O)C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@]1(C[C@@H](O)[C@H]([C@H](O1)[C@H](COC(=O)C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@]1(C[C@@H](O)[C@H]([C@H](O1)[C@H](COC(=O)C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1 |
Number of atoms | 633 |
Net Charge | -9 |
Forcefield | multiple |
Molecule ID | 305597 |
Visibility | Public |
Molecule Tags |
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