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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) | 0JMV |
Formula | C240H290O193 |
IUPAC InChI Key | HHUMVFRFRJNUDH-OVUUVYJNSA-N |
IUPAC InChI | InChI=1S/C240H290O193/c1-97(193(290)291)386-173(270)77-362-171(268)75-375-206(304)110(14)409-215(313)119(23)398-178(275)82-359-157(254)61-344-149(246)53-342-151(248)55-349-164(261)68-368-196(294)100(4)392-185(282)89-378-201(299)105(9)396-188(285)92-383-210(308)114(18)413-225(323)129(33)418-217(315)121(25)400-179(276)83-361-159(256)63-347-154(251)58-352-166(263)70-373-207(305)111(15)410-224(322)128(32)417-218(316)122(26)402-183(280)87-365-172(269)76-376-209(307)113(17)412-227(325)131(35)425-232(330)136(40)421-221(319)125(29)404-190(287)94-380-200(298)104(8)391-177(274)81-358-161(258)65-354-168(265)72-374-208(306)112(16)411-226(324)130(34)424-231(329)135(39)419-220(318)124(28)403-182(279)86-364-170(267)74-369-197(295)101(5)393-184(281)88-377-199(297)103(7)390-176(273)80-356-156(253)60-345-152(249)56-350-163(260)67-367-195(293)99(3)389-175(272)79-357-160(257)64-353-167(264)71-372-205(303)109(13)408-216(314)120(24)399-181(278)85-363-169(266)73-370-198(296)102(6)394-187(284)91-382-211(309)1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCC(=O)O[C@H](C(=O)O[C@@H](C(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)O[C@H](C(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=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)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)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@H](C(=O)O[C@@H](C(=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)OCC(=O)OCC(=O)O[C@H](C(=O)OCC(=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)O[C@H](C(=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)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)OCC(=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)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)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)C)C |
Number of atoms | 723 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330093 |
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.