Molecule Type | heteromolecule |
Residue Name (RNME) | GI6R |
Formula | C78H106N2O6S5 |
IUPAC InChI Key | MANRNRAAVGMGHG-ZRSDEYORSA-N |
IUPAC InChI | InChI=1S/C78H106N2O6S5/c1-38(79)26-31-90(85)36-43-19-18-41-12-7-9-14-46(41)48(43)22-24-52-55-34-56(60(81)28-30-88(5)83)71-76-67(55)75-68-58(33-54-50-21-20-42-13-8-10-15-47(42)49(50)23-25-51(54)64(52)68)65-53-16-11-17-61-66(53)70-59(37-91(61)86)39(2)45(27-29-87(4)82)63-57-32-44(35-89(6)84)62(40(3)78(71)80)72(76)69(57)77(75)74(65)73(63)70/h8,10,13,15,20-21,23,25,33,38-41,43-46,48,52-53,55-57,59,61-63,65-67,69-78H,7,9,11-12,14,16-19,22,24,26-32,34-37,79-80H2,1-6H3/t38-,39+,40+,41-,43-,44-,45-,46-,48-,52+,53-,55-,56+,57-,59-,61-,62-,63-,65+,66+,67+,69-,70+,71-,72+,73+,74-,75-,76-,77-,78+,87+,88+,89-,90-,91+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](CC[S@](=O)C[C@@H]1CC[C@H]2[C@@H]([C@H]1CC[C@@H]1[C@@H]3C[C@H](C(=O)CC[S@](=O)C)[C@H]4[C@@H]5[C@H]3[C@H]3c6c1c1ccc7c(c1cc6[C@@H]1[C@@H]6[C@@H]3[C@@H]3[C@H]5[C@@H]([C@H]([C@H]4N)C)[C@H](C[S@@](=O)C)C[C@H]3[C@H]3[C@@H]6[C@H]4[C@@H]5[C@H]1CCC[C@@H]5[S@](=O)C[C@H]4[C@@H]([C@@H]3CC[S@](=O)C)C)ccc1c7cccc1)CCCC2)N |
Number of atoms | 197 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1670832 |
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 | 0:10:20 (hh:mm:ss) |
Access to this feature is currently restricted