Molecule Type | heteromolecule |
Residue Name (RNME) | 2JAD |
Formula | C40H50O6 |
IUPAC InChI Key | KJGZTEALSQVKFQ-KYJUHHDHSA-N |
IUPAC InChI | InChI=1S/C40H50O6/c1-28(24-43-35-16-8-31(9-17-35)39(4,5)33-12-20-37(21-13-33)45-26-29(2)41)25-44-36-18-10-32(11-19-36)40(6,7)34-14-22-38(23-15-34)46-27-30(3)42/h8-23,28-30,41-42H,24-27H2,1-7H3/t29-,30-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@H](O)COc1ccc(C(c2ccc(OC[C@@H](COc3ccc(cc3)C(c3ccc(OC[C@@H](O)C)cc3)(C)C)C)cc2)(C)C)cc1 |
Number of atoms | 96 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330584 |
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 | 0:06:14 (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