Molecule Type | heteromolecule |
Residue Name (RNME) | 1MTA |
Formula | C51H72O48 |
IUPAC InChI Key | RTZYVVMABALTIM-DRCPHXPKSA-N |
IUPAC InChI | InChI=1S/C51H72O48/c1-82-41(78)6-4-5(52)7(53)45(85-6)87-23-9(55)16(62)46(94-30(23)37(70)71)89-24-11(57)18(64)49(96-31(24)38(72)73)93-28-14(60)21(67)51(99-35(28)44(81)84-3)91-26-10(56)17(63)47(95-33(26)40(76)77)90-25-12(58)19(65)48(97-32(25)39(74)75)92-27-13(59)20(66)50(98-34(27)43(80)83-2)88-22-8(54)15(61)42(79)86-29(22)36(68)69/h5-35,42,45-67,79H,4H2,1-3H3,(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)/t5-,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+,33-,34-,35-,42-,45+,46+,47-,48+,49+,50+,51-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=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@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)O)C(=O)O)C(=O)OC)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[C@@H]([C@@H]1O)O)C(=O)OC)O)O |
Number of atoms | 171 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714686 |
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 | 2:24:07 (hh:mm:ss) |
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