Molecule Type | sugar |
Residue Name (RNME) | TAR5 |
Formula | C48H58O49 |
IUPAC InChI Key | TYKJWORTIBLUFL-UIAITEIHSA-N |
IUPAC InChI | InChI=1S/C48H66O49/c49-1-2(50)25(33(66)67)91-42(11(1)59)85-19-4(52)13(61)44(93-27(19)35(70)71)87-21-6(54)15(63)46(95-29(21)37(74)75)89-23-8(56)17(65)48(97-31(23)39(78)79)90-24-9(57)16(64)47(96-32(24)40(80)81)88-22-7(55)14(62)45(94-30(22)38(76)77)86-20-5(53)12(60)43(92-28(20)36(72)73)84-18-3(51)10(58)41(82)83-26(18)34(68)69/h1-32,41-65,82H,(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/t1-,2-,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,30-,31-,32+,41+,42+,43+,44+,45+,46+,47+,48+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)C(=O)O)C(=O)O)C(=O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O)O |
Number of atoms | 155 |
Net Charge | -8 |
Forcefield | multiple |
Molecule ID | 273624 |
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 | 0:25:31 (hh:mm:ss) |
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