Molecule Type | heteromolecule |
Residue Name (RNME) | GPTY |
Formula | C11H7Cl3F13NO4S2 |
IUPAC InChI Key | GRVDESNZZJLAKF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H7Cl3F13NO4S2/c12-6(13,14)3-32-34(30,31)28-4(29)33-2-1-5(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)27/h1-3H2,(H,28,29) |
IUPAC Name | S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (2,2,2-trichloroethoxysulfonylamino)methanethioate |
Common Name | |
Canonical SMILES (Daylight) | O=C(NS(=O)(=O)OCC(Cl)(Cl)Cl)SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F |
Number of atoms | 41 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1273186 |
ChEMBL ID | 1982971 |
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 | 3:51:57 (hh:mm:ss) |
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