Molecule Type | heteromolecule |
Residue Name (RNME) | H808 |
Formula | C25H47N3O2 |
IUPAC InChI Key | UQJRGPGQUKUBPK-KZLKXJLYSA-N |
IUPAC InChI | InChI=1S/C25H47N3O2/c1-19-6-5-7-24(20(19)2)28-15-13-27(14-16-28)12-3-4-17-30-22-10-8-21-9-11-25(29)26-23(21)18-22/h19-26,29H,3-18H2,1-2H3/t19-,20+,21-,22+,23+,24+,25-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H]1CC[C@H]2[C@H](N1)C[C@@H](CC2)OCCCCN1CCN(CC1)[C@@H]1CCC[C@@H]([C@H]1C)C |
Number of atoms | 77 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 361896 |
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 | 0:06:29 (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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