Molecule Type | heteromolecule |
Residue Name (RNME) | 212Z |
Formula | C32H27F3N6O3 |
IUPAC InChI Key | OMWNTBSTWWTXPF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C32H29F3N6O3/c1-20-18-41(19-39-20)26-14-23(32(33,34)35)13-25(15-26)40-30(42)22-5-3-21(4-6-22)17-38-24-7-9-27(10-8-24)44-28-11-12-37-29(16-28)31(43)36-2/h3-15,19,38H,16-18H2,1-2H3,(H,36,43)(H,40,42) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)C1=[N]=CC=C(C1)Oc1ccc(cc1)NCc1ccc(cc1)C(=O)Nc1cc(cc(c1)C(F)(F)F)N1C=[N]=C(C1)C |
Number of atoms | 71 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248370 |
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 | 0:04:07 (hh:mm:ss) |
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