| Molecule Type | heteromolecule |
| Residue Name (RNME) | C7N5 |
| Formula | C120H197N15O76 |
| IUPAC InChI Key | NLFDFSDRQOWPLF-AKGRKZKMSA-N |
| IUPAC InChI | InChI=1S/C120H197N15O76/c1-31(151)121-61-78(168)92(47(17-137)183-106(61)182)198-108-63(123-33(3)153)80(170)94(49(19-139)185-108)200-110-65(125-35(5)155)82(172)96(51(21-141)187-110)202-112-67(127-37(7)157)84(174)98(53(23-143)189-112)204-114-69(129-39(9)159)86(176)100(55(25-145)191-114)206-116-71(131-41(11)161)88(178)102(57(27-147)193-116)208-118-73(133-43(13)163)90(180)104(59(29-149)195-118)210-120-75(135-45(15)165)91(181)105(60(30-150)197-120)211-119-74(134-44(14)164)89(179)103(58(28-148)196-119)209-117-72(132-42(12)162)87(177)101(56(26-146)194-117)207-115-70(130-40(10)160)85(175)99(54(24-144)192-115)205-113-68(128-38(8)158)83(173)97(52(22-142)190-113)203-111-66(126-36(6)156)81(171)95(50(20-140)188-111)201-109-64(124-34(4)154)79(169)93(48(18-138)186-109)199-107-62(122-32(2)152)77(167)76(166)46(16-136)184-107/h46-120,136-150,166-182H,16-30H2,1-15H3,(H,121,151)(H,122,152)(H,123,153)(H,124,154)(H,125,155)(H,126,156)(H,127,157)(H,128,158)(H,129,159)(H,130,160)(H,131,161)(H,132,162)(H,133,163)(H,134,164)(H,135,165)/t46-,47-,48-,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-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C |
| Number of atoms | 408 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 548286 |
| 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 | 5:08:16 (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
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
