Molecule Type | heteromolecule |
Residue Name (RNME) | 04W8 |
Formula | C23H27N3O7 |
IUPAC InChI Key | UXLRWJGCYZWNPG-OIGZEXOISA-N |
IUPAC InChI | InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,21,27,30-33H,7-8,24H2,1-4H3/b22-16+/t9-,21-,23-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN(C)c1c2C[C@H]3CC4=C(N(C)C)C(=O)/C(=C(\O)/N)/[C@H](O)[C@@]4(O)C(=C3C(=O)c2c(O)cc1)O |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 699470 |
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 | 12:39:30 (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