Molecule Type | heteromolecule |
Residue Name (RNME) | QNCL |
Formula | C120H162O80 |
IUPAC InChI Key | VBEOBLWZPSJAFK-MQAGFXKDSA-N |
IUPAC InChI | InChI=1S/C120H162O80/c1-42(82(123)124)4-44(84(127)128)6-46(86(131)132)8-48(88(135)136)10-50(90(139)140)12-52(92(143)144)14-54(94(147)148)16-56(96(151)152)18-58(98(155)156)20-60(100(159)160)22-62(102(163)164)24-64(104(167)168)26-66(106(171)172)28-68(108(175)176)30-70(110(179)180)32-72(112(183)184)34-74(114(187)188)36-76(116(191)192)38-78(118(195)196)40-80(120(199)200)41-79(119(197)198)39-77(117(193)194)37-75(115(189)190)35-73(113(185)186)33-71(111(181)182)31-69(109(177)178)29-67(107(173)174)27-65(105(169)170)25-63(103(165)166)23-61(101(161)162)21-59(99(157)158)19-57(97(153)154)17-55(95(149)150)15-53(93(145)146)13-51(91(141)142)11-49(89(137)138)9-47(87(133)134)7-45(85(129)130)5-43(83(125)126)2-3-81(121)122/h42-80H,2-41H2,1H3,(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H, |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)CC[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C |
Number of atoms | 362 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274570 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | Completed |
Total Processing Time | 10:45:11 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted