Molecule Type | heteromolecule |
Residue Name (RNME) | I2EK |
Formula | C23H39O3S |
IUPAC InChI Key | IPVJJLXXAIIDFK-NRFANRHFSA-N |
IUPAC InChI | InChI=1S/C23H42O3S/c1-4-6-8-10-11-12-14-16-21(15-13-9-7-5-2)22-18-17-20(3)23(19-22)27(24,25)26/h17-19,21,24-26H,4-16H2,1-3H3/t21-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCC[C@@H](c1ccc(c(c1)S(O)(O)O)C)CCCCCC |
Number of atoms | 66 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 236442 |
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 | 0:03:05 (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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