Molecule Type | heteromolecule |
Residue Name (RNME) | HTBC |
Formula | C26H25FN4O2 |
IUPAC InChI Key | YWJLPYJDHWUGST-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H26FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-5,7-8,13-17,29H,1-2,6,9-12H2,(H,30,32) |
IUPAC Name | |
Common Name | 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE |
Canonical SMILES (Daylight) | Fc1cc(cc(c1)C(=O)Nc1ccc2c(c1)c(c[nH]2)CCC1=CC=[N]=CC1)N1CCOCC1 |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313920 |
ChemSpider ID | 4484161 |
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 | 0:04:26 (hh:mm:ss) |
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