Molecule Type | heteromolecule |
Residue Name (RNME) | 03ZO |
Formula | C15H8F3N3 |
IUPAC InChI Key | YLFPFUPOGCEKSB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H10F3N3/c16-15(17,18)14-20-10-6-2-1-5-9(10)13-19-11-7-3-4-8-12(11)21(13)14/h1-9,12H |
IUPAC Name | 6-(trifluoromethyl)benzimidazolo[1,2-c]quinazoline |
Common Name | 6-(Trifluoromethyl)benzimidazo[1,2-c]quinazoline |
Canonical SMILES (Daylight) | FC(C1=[N]=[C]2=CC=CC=C2C2=[N]=[C]3=CC=CC=C3N12)(F)F |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 148489 |
ChemSpider ID | 818127 |
ChEMBL ID | 1488769 |
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 | 3 days, 10:09:24 (hh:mm:ss) |
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