Molecule Type | heteromolecule |
Residue Name (RNME) | 4IZG |
Formula | C35H41O37 |
IUPAC InChI Key | NMSFTXFMILOMQM-PSSFBNEFSA-N |
IUPAC InChI | InChI=1S/C35H48O37/c36-1-2(37)19(26(53)54)68-31(7(1)42)64-15-4(39)9(44)33(70-21(15)28(57)58)66-17-6(41)11(46)35(72-23(17)30(61)62)67-18-5(40)10(45)34(71-22(18)29(59)60)65-16-3(38)8(43)32(69-20(16)27(55)56)63-14(12(47)24(49)50)13(48)25(51)52/h1-23,31-48H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t1-,2+,3-,4+,5+,6+,7+,8+,9+,10+,11+,12+,13+,15+,16-,17-,18-,19+,20+,21+,22+,23+,31-,32-,33-,34-,35-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]C(=O)[C@H]([C@H]([C@@H](C(=O)[O-])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[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 |
Number of atoms | 113 |
Net Charge | -7 |
Forcefield | multiple |
Molecule ID | 568452 |
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 | 0:14:08 (hh:mm:ss) |
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