Molecule Type | heteromolecule |
Residue Name (RNME) | 195L |
Formula | C38H30F6N2O2 |
IUPAC InChI Key | SIVMSDAKWKHBSD-DHUJRADRSA-N |
IUPAC InChI | InChI=1S/C38H32F6N2O2/c1-33(2)18-35(26-16-30-28(14-24(26)33)45-20-47-30)19-34(3,4)25-15-29-31(17-27(25)35)48-32(46-29)21-10-12-23(13-11-21)36(37(39,40)41,38(42,43)44)22-8-6-5-7-9-22/h5-13,16-17,20H,14-15,18-19H2,1-4H3/t35-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC(C(C(F)(F)F)(c1ccccc1)c1ccc(cc1)C1=[N]=C2C(=CC3=C(C2)C(C[C@@]23CC(C3=C2C=C2OC=[N]=C2C3)(C)C)(C)C)O1)(F)F |
Number of atoms | 78 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719169 |
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 | 0:08:08 (hh:mm:ss) |
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