Molecule Type | heteromolecule |
Residue Name (RNME) | DHE9 |
Formula | C46H60N2O10S |
IUPAC InChI Key | NOIWQLGWLQFREC-CONJBBSWSA-N |
IUPAC InChI | InChI=1S/C46H61N2O10S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-40(49)55-24-25-56-41(50)30-59-31-42(51)58-32-22-23-38-34(26-32)33(5-2)35-28-48-39(43(35)47-38)27-37-36(44(48)52)29-57-45(53)46(37,54)6-3/h13-14,22-23,26-27,34,54H,4-12,15-21,24-25,28-31H2,1-3H3/b14-13+/t34?,46-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCC/C=C/CCCCCCCC(=O)OCCOC(=O)CSCC(=O)OC1=C[C@H]2C(=[N]=C3C(=C2CC)Cn2c3cc3c(c2=O)COC(=O)[C@]3(O)CC)C=C1 |
Number of atoms | 119 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 700005 |
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 | 0:20:03 (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