Molecule Type | heteromolecule |
Residue Name (RNME) | 4G8J |
Formula | C31H27ClFN5O3 |
IUPAC InChI Key | WSNNUUXAXWYSLC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C31H28ClFN5O3/c32-26-16-23(7-10-29(26)40-18-20-4-3-5-22(33)14-20)37-30-25-15-21(6-9-27(25)35-19-36-30)28-11-8-24(41-28)17-34-31(39)38-12-1-2-13-38/h3-8,10-11,14-16,19,37H,1-2,9,12-13,17-18H2,(H,34,39) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Fc1cccc(c1)COc1ccc(cc1Cl)NC1=[N]=[CH]=[N]=C2C1=CC(=CC2)c1ccc(o1)CNC(=O)N1CCCC1 |
Number of atoms | 68 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249902 |
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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