Molecule Type | heteromolecule |
Residue Name (RNME) | OPA8 |
Formula | C82H140O65S10 |
IUPAC InChI Key | QSXSXOLXWABRCN-DAUGQYOISA-N |
IUPAC InChI | InChI=1S/C82H170O65S10/c83-41-48-63-57(88)73(131-28-8-18-38-155(115,116)117)80(136-48)144-66-53(46-126-23-3-13-33-150(100,101)102)140-82(75(59(66)90)133-30-10-20-40-157(121,122)123)143-64-51(44-124-21-1-11-31-148(94,95)96)137-76(56(87)55(64)86)145-67-49(42-84)135-78(61(92)71(67)129-26-6-16-36-153(109,110)111)147-69-54(47-127-24-4-14-34-151(103,104)105)138-79(62(93)72(69)130-27-7-17-37-154(112,113)114)146-68-50(43-85)134-77(60(91)70(68)128-25-5-15-35-152(106,107)108)141-65-52(45-125-22-2-12-32-149(97,98)99)139-81(142-63)74(58(65)89)132-29-9-19-39-156(118,119)120/h48-123H,1-47H2/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81+,82+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H]2O[C@@H]3[C@@H](COCCCCS(O)(O)O)O[C@H]([C@@H]([C@H]3OCCCCS(O)(O)O)O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3OCCCCS(O)(O)O)O)O[C@@H]3[C@@H](COCCCCS(O)(O)O)O[C@H]([C@H]([C@H]3O)OCCCCS(O)(O)O)O[C@@H]3[C@H](O[C@@H](O[C@@H]4[C@H](O[C@@H](O[C@@H]5[C@H](O[C@@H](O[C@H]1[C@@H]([C@H]2O)OCCCCS(O)(O)O)[C@H](O)[C@H]5O)COCCCCS(O)(O)O)[C@H](OCCCCS(O)(O)O)[C@H]4O)COCCCCS(O)(O)O)[C@H](OCCCCS(O)(O)O)[C@H]3O)CO |
Number of atoms | 297 |
Net Charge | -10 |
Forcefield | multiple |
Molecule ID | 365790 |
Visibility | Public |
Molecule Tags |
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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 | Completed |
Total Processing Time | 1:58:13 (hh:mm:ss) |
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