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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) | O295 |
Formula | C210F412O50S10 |
IUPAC InChI Key | IPPIBZBUGLUXSU-ODTZXSNMSA-N |
IUPAC InChI | InChI=1S/C210H30F412O50S10/c211-1(212,12(233,234)32(273,274)52(313,314)72(353,354)92(393,394)112(433,434)132(473,474)151(510,654-182(565,566)160(519,171(534,535)536)663-192(585,586)202(605,606)674(626,627)628)134(477,478)114(437,438)94(397,398)74(357,358)54(317,318)34(277,278)14(237,238)3(215,216)16(241,242)36(281,282)56(321,322)76(361,362)96(401,402)116(441,442)136(481,482)153(512,656-184(569,570)162(521,173(540,541)542)665-194(589,590)204(609,610)676(632,633)634)138(485,486)118(445,446)98(405,406)78(365,366)58(325,326)38(285,286)18(245,246)5(219,220)20(249,250)40(289,290)60(329,330)80(369,370)100(409,410)120(449,450)140(489,490)155(514,658-186(573,574)164(523,175(546,547)548)667-196(593,594)206(613,614)678(638,639)640)142(493,494)122(453,454)102(413,414)82(373,374)62(333,334)42(293,294)22(253,254)7(223,224)24(257,258)44(297,298)64(337,338)84(377,378)104(417,418)124(457,458)144(497,498)157(516,660-188(577,578)166(525,177(552,553)554)669-198(597,598)208(617,618)680(644,645)646)146(501, |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC(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(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(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(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(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F |
Number of atoms | 682 |
Net Charge | -10 |
Forcefield | multiple |
Molecule ID | 303882 |
Visibility | Public |
Molecule Tags |
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