Molecule Type | heteromolecule |
Residue Name (RNME) | MG10 |
Formula | C43H44O15 |
IUPAC InChI Key | NBFJRHSQXSVWJB-SNXGAEFBSA-N |
IUPAC InChI | InChI=1S/C43H44O15/c1-51-33-14-24(10-26(17-44)28(33)11-27(18-45)39(49)22-6-8-31(47)34(12-22)52-2)41-29-20-57-42(30(29)21-56-41)25-15-36(54-4)43(37(16-25)55-5)58-38(19-46)40(50)23-7-9-32(48)35(13-23)53-3/h6-10,12-16,44-50H,11,17-21H2,1-5H3/b39-27-,40-38- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1cc(ccc1O)/C(=C(\CO)/Oc1c(OC)cc(cc1OC)C1=C2C(=C(OC2)c2cc(CO)c(c(c2)OC)C/C(=C(/O)\c2ccc(O)c(c2)OC)/CO)CO1)/O |
Number of atoms | 102 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701568 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:13:03 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted