Molecule Type | heteromolecule |
Residue Name (RNME) | NXE1 |
Formula | C21H32N4O3 |
IUPAC InChI Key | DWUSAJRCJAFZAR-LJQANCHMSA-N |
IUPAC InChI | InChI=1S/C21H32N4O3/c26-20(24-13-15-28-16-14-24)17-22-9-11-23(12-10-22)19-7-4-8-25(21(19)27)18-5-2-1-3-6-18/h1-3,5-6,19,22-23H,4,7-17H2/t19-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(N1CCOCC1)C[N@@H+]1CC[N@H+](CC1)[C@@H]1CCCN(C1=O)c1ccccc1 |
Number of atoms | 60 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 543152 |
Visibility | Public |
Molecule Tags |
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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 | 0:03:13 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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