Molecule Type | heteromolecule |
Residue Name (RNME) | RTU0 |
Formula | C12H18P |
IUPAC InChI Key | ZTTFGYGIKAELFU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H19P/c1-13(10-6-3-7-11-13)12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3 |
IUPAC Name | 1-methyl-1-phenylphosphinan-1-ium |
Common Name | |
Canonical SMILES (Daylight) | C[P+]1(CCCCC1)c1ccccc1 |
Number of atoms | 31 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 191888 |
ChEMBL ID | 2008345 |
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 | 2:17:52 (hh:mm:ss) |
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