Molecule Type | heteromolecule |
Residue Name (RNME) | NFNX |
Formula | C26H32N2O2 |
IUPAC InChI Key | ITKVREINUOFFCA-WSNOQYBDSA-N |
IUPAC InChI | InChI=1S/C26H32N2O2/c1-19(24-11-5-8-21-7-3-4-10-25(21)24)28-16-6-9-22(18-28)26(29)27-17-20-12-14-23(30-2)15-13-20/h3-5,7-8,10-15,19,22,26-27,29H,6,9,16-18H2,1-2H3/t19-,22+,26-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)CN[C@H]([C@@H]1CCCN(C1)[C@H](c1cccc2c1cccc2)C)O |
Number of atoms | 62 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 610383 |
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 | 0:03:03 (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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