Molecule Type | heteromolecule |
Residue Name (RNME) | OON3 |
Formula | C23H42N4O5 |
IUPAC InChI Key | CNWCXQZNFZNKSU-FHWLQOOXSA-N |
IUPAC InChI | InChI=1S/C23H42N4O5/c1-4-5-6-7-8-9-11-17(24)23(32)27-13-10-12-19(27)22(31)26-18(14-16(2)3)21(30)25-15-20(28)29/h16-19H,4-15,24H2,1-3H3,(H,25,30)(H,26,31)(H,28,29)/t17-,18-,19-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)CC(C)C)N |
Number of atoms | 74 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 458807 |
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 | 0:04:09 (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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