Molecule Type | heteromolecule |
Residue Name (RNME) | MQXA |
Formula | C27H31O16 |
IUPAC InChI Key | NTVKOJZNJWDOPQ-PRLDSLMPSA-N |
IUPAC InChI | InChI=1S/C27H32O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-38H,7-8H2/t17-,18-,19+,20+,21+,22-,23+,24?,25+,26-,27+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1O[C@@H](OC2=Cc3c(O)cc(cc3O[C@H]2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O |
Number of atoms | 74 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 714698 |
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 | 0:08:14 (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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