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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) | GXES |
Formula | C190H317N15O136 |
IUPAC InChI Key | LJBKHSGTBAJOPA-RBZXJUNTSA-N |
IUPAC InChI | InChI=1S/C190H347N15O136/c1-41(292-166-86(192-46(6)231)141(101(246)61(21-211)297-166)327-181-136(281)156(116(261)76(36-226)312-181)337-186-131(276)151(111(256)71(31-221)317-186)332-171-91(197-51(11)236)146(106(251)66(26-216)302-171)322-176-126(271)121(266)96(241)56(16-206)307-176)81(191)161(286)202-82(42(2)293-167-87(193-47(7)232)142(102(247)62(22-212)298-167)328-182-137(282)157(117(262)77(37-227)313-182)338-187-132(277)152(112(257)72(32-222)318-187)333-172-92(198-52(12)237)147(107(252)67(27-217)303-172)323-177-127(272)122(267)97(242)57(17-207)308-177)162(287)203-83(43(3)294-168-88(194-48(8)233)143(103(248)63(23-213)299-168)329-183-138(283)158(118(263)78(38-228)314-183)339-188-133(278)153(113(258)73(33-223)319-188)334-173-93(199-53(13)238)148(108(253)68(28-218)304-173)324-178-128(273)123(268)98(243)58(18-208)309-178)163(288)204-84(44(4)295-169-89(195-49(9)234)144(104(249)64(24-214)300-169)330-184-139(284)159(119(264)79(39-229)315-184)340-189-134(279)154(114(259)74(34-224)320-189)335-17 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](O[C@@H]([C@@H]([C@@H](N[C@@H]([C@H](O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2N[C@H](C)[O-])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)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2N[C@H](C)[O-])O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O)O)C)[C@@H](N[C@@H]([C@H](O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2N[C@H](C)[O-])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)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2N[C@@H](C)[O-])O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O)O)C)[C@@H](O)[O-])[O-])[O-])N[C@H]([C@H]([C@H](O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2N[C@H](C)[O-])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)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2N[C@H](C)[O-])O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O)O)C)N[C@H]([C@H]([C@H](O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2N[C@@H](C)[O-])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)O[C@@H]2O[C@H](CO)[C |
Number of atoms | 658 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303271 |
Visibility | Public |
Molecule Tags |
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