Molecule Type | heteromolecule |
Residue Name (RNME) | TVTE |
Formula | C17H21F3O3 |
IUPAC InChI Key | RVNOANDLZIIFHB-INIZCTEOSA-N |
IUPAC InChI | InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3/t16-/m0/s1 |
IUPAC Name | (3S)-5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one |
Common Name | |
Canonical SMILES (Daylight) | O=C1Oc2c([C@@]1(O)C(F)(F)F)cc(cc2C(C)(C)C)C(C)(C)C |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1820088 |
ChEMBL ID | 2322946 |
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 | 2:32:23 (hh:mm:ss) |
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