Molecule Type | heteromolecule |
Residue Name (RNME) | APUZ |
Formula | C35H26F34O4 |
IUPAC InChI Key | XAUSZCRTAJLHME-ZOBUZTSGSA-N |
IUPAC InChI | InChI=1S/C35H26F34O4/c1-14(16-6-4-3-5-7-16)12-17(19(71)73-11-9-21(38,39)23(42,43)25(46,47)27(50,51)29(54,55)31(58,59)33(62,63)35(67,68)69)13-15(2)18(70)72-10-8-20(36,37)22(40,41)24(44,45)26(48,49)28(52,53)30(56,57)32(60,61)34(64,65)66/h3-7,14-15,17H,8-13H2,1-2H3/t14-,15-,17-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C([CH-4]([CH2-4][CH-4](c1ccccc1)C)C[C@@H](C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F |
Number of atoms | 99 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 365336 |
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 | 0:22:05 (hh:mm:ss) |
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