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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) | J9RG |
Formula | C240H290O193 |
IUPAC InChI Key | YUECNXHTEUUGKE-VHBUCQBHSA-N |
IUPAC InChI | InChI=1S/C240H290O193/c1-97(193(290)291)386-183(280)87-382-215(313)119(23)421-235(333)139(43)429-237(335)141(45)431-239(337)143(47)433-240(338)144(48)432-238(336)142(46)430-236(334)140(44)428-225(323)129(33)404-182(279)86-362-169(266)73-374-211(309)115(19)417-230(328)134(38)423-222(320)126(30)401-177(274)81-354-155(252)59-348-159(256)63-365-198(296)102(6)396-187(284)91-383-216(314)120(24)420-234(332)138(42)427-228(326)132(36)409-192(289)96-385-214(312)118(22)414-221(319)125(29)406-191(288)95-384-213(311)117(21)413-219(317)123(27)400-179(276)83-359-164(261)68-367-199(297)103(7)395-185(282)89-377-200(298)104(8)390-171(268)75-351-154(251)58-347-158(255)62-364-197(295)101(5)394-184(281)88-378-201(299)105(9)393-175(272)79-358-165(262)69-371-207(305)111(15)411-217(315)121(25)398-176(273)80-353-152(249)56-343-148(245)52-341-150(247)54-345-161(258)65-370-208(306)112(16)415-232(330)136(40)425-227(325)131(35)408-190(287)94-381-204(302)108(12)397-186(283)90-379-202(300)106(10)392-174(271)78-356-1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)O[C@@H](C(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)O[C@H](C(=O)OCC(=O)OCC(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)O[C@@H](C(=O)O[C@H](C(=O)OCC(=O)OCC(=O)O[C@@H](C(=O)O[C@H](C(=O)O[C@@H](C(=O)OCC(=O)OCC(=O)O[C@H](C(=O)O[C@@H](C(=O)OCC(=O)OCC(=O)OCC(=O)O[C@@H](C(=O)O[C@H](C(=O)O[C@@H](C(=O)OCC(=O)OCC(=O)O[C@H](C(=O)OCC(=O)OCC(=O)O[C@@H](C(=O)OCC(=O)O[C@@H](C(=O)OCC(=O)O[C@@H](C(=O)O[C@H](C(=O)O[C@@H](C(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)O[C@@H](C(=O)O[C@H](C(=O)OCC(=O)OCC(=O)O[C@@H](C(=O)OCC(=O)O[C@@H](C(=O)OCC(=O)OCC(=O)OCC(=O)O[C@@H](C(=O)OCC(=O)O[C@@H](C(=O)OCC(=O)OCC(=O)O[C@H](C(=O)O[C@@H](C(=O)OCC(=O)O[C@@H](C(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)O[C@@H](C(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)OCC(=O)OCC(=O)O[C@H](C(=O)O[C@@H](C(=O)O[C@H](C(=O)OCC(=O)OCC(=O)O[C@@H](C(=O)O[C@H](C(=O)O[C@@H](C(=O)O[C@H](C(=O)O[C@@H](C(=O)O[C@H](C(=O)O[C@@H](C(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)O)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C) |
Number of atoms | 723 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330092 |
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.