Molecule Type | heteromolecule |
Residue Name (RNME) | UXQG |
Formula | C50H62O20 |
IUPAC InChI Key | TXYZMVCVFJMNHK-DRPCLVQLSA-N |
IUPAC InChI | InChI=1S/C50H62O20/c1-62-34-12-7-27(32(56)16-17-51)18-39(34)67-44(24-53)48(59)29-8-13-36(64-3)41(20-29)69-46(26-55)50(61)31-10-15-37(65-4)42(22-31)70-45(25-54)49(60)30-9-14-35(63-2)40(21-30)68-43(23-52)47(58)28-6-11-33(57)38(19-28)66-5/h6-15,18-22,32,43-61H,16-17,23-26H2,1-5H3/t32-,43-,44+,45+,46-,47-,48+,49+,50+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1c(O)ccc(c1)[C@H](O)[C@@H](Oc1cc([C@@H](O)[C@H](Oc2c(OC)ccc(c2)[C@@H](O)[C@@H](Oc2c(OC)ccc(c2)[C@@H](O)[C@H](Oc2cc([C@@H](O)CCO)ccc2OC)CO)CO)CO)ccc1OC)CO |
Number of atoms | 132 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 364773 |
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 | 0:28:09 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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