Molecule Type | heteromolecule |
Residue Name (RNME) | G75W |
Formula | C24H33FN2O7S |
IUPAC InChI Key | ILDOFKZARZGEBL-BDPHEOEISA-N |
IUPAC InChI | InChI=1S/C24H33FN2O7S/c1-5-8-33-23(30)20-21(14(3)19-18(15(4)28)22(29)27(19)20)35-17-11-16(13-32-10-7-25)26(12-17)24(31)34-9-6-2/h5-6,14-19,28H,1-2,7-13H2,3-4H3/t14-,15+,16-,17-,18+,19-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C(F)COC[C@@H]1C[C@@H](CN1C(=O)OCC=C)SC1=C(N2[C@@H]([C@@H]1C)[C@@H]([C@H](O)C)C2=O)C(=O)OCC=C |
Number of atoms | 68 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306466 |
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 | 0:14:08 (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