Molecule Type | heteromolecule |
Residue Name (RNME) | WDLX |
Formula | C27H21F3N8O |
IUPAC InChI Key | XAVRYEPYYJGMAR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C27H23F3N8O/c1-17-15-38(16-35-17)22-11-20(27(28,29)30)10-21(12-22)36-25(39)19-4-2-18(3-5-19)13-34-26-33-7-6-23(37-26)24-14-31-8-9-32-24/h2-5,7-12,14,16,34H,6,13,15H2,1H3,(H,36,39) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC1=[N]=CN(C1)c1cc(NC(=O)c2ccc(cc2)CN[C]2=[N]=CCC(=[N]=2)C2=[N]=CC=[N]=C2)cc(c1)C(F)(F)F |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248794 |
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 | 0:03:06 (hh:mm:ss) |
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