Molecule Type | heteromolecule |
Residue Name (RNME) | FZ74 |
Formula | C24H26FN3O2S |
IUPAC InChI Key | PAWJSVOAVISSOG-DZNFTPFFSA-N |
IUPAC InChI | InChI=1S/C24H27FN3O2S/c1-16(27-21-14-18(30-2)13-17-8-5-11-26-23(17)21)7-6-12-28-22(29)15-31-24(28)19-9-3-4-10-20(19)25/h3-5,8-11,13-14,16-17,24,27H,6-7,12,15H2,1-2H3/t16-,17?,24-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC1=C[C@H]2C(=[N]=CC=C2)C(=C1)N[C@H](CCCN1C(=O)CS[C@H]1c1ccccc1F)C |
Number of atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 23263 |
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 | 0:06:11 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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