Molecule Type | heteromolecule |
Residue Name (RNME) | HAJ5 |
Formula | C15H21N3O4 |
IUPAC InChI Key | UUTMVRCDGSDCKT-JASJWYONSA-N |
IUPAC InChI | InChI=1S/C15H22N3O4/c1-4-8-12(15(19)22-5-2)11(3)16-17-13-9-6-7-10-14(13)18(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,20,21)/b16-11+/t12-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC[C@H](C(=O)OCC)/C(=N/Nc1ccccc1[N+](=O)[O-])/C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713843 |
ChEMBL ID | 582467 |
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 | 2:24:17 (hh:mm:ss) |
Access to this feature is currently restricted