Molecule Type | heteromolecule |
Residue Name (RNME) | FS14 |
Formula | C11H26NO2PS |
IUPAC InChI Key | MNLAVFKVRUQAKW-HNNXBMFYSA-N |
IUPAC InChI | InChI=1S/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3)4/h11H,6-10H2,1-5H3/t15-/m0/s1 |
IUPAC Name | |
Common Name | S-[2-(Diethylamino)ethyl]O-isobutyl(S)-methylphosphonothioate |
Canonical SMILES (Daylight) | CCN(CCS[P@@](=O)(OCC(C)C)C)CC |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248748 |
ChemSpider ID | 34992042 |
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 | 8:01:44 (hh:mm:ss) |
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