Molecule Type | heteromolecule |
Residue Name (RNME) | CT9Y |
Formula | C18H14ClFN4OS |
IUPAC InChI Key | LGIFFZPQKGRRKH-INIZCTEOSA-N |
IUPAC InChI | InChI=1S/C18H14ClFN4OS/c1-9-15(18(25)23-10-4-5-13(20)12(19)7-10)16(14-3-2-6-26-14)11-8-21-24-17(11)22-9/h2-8,16H,1H3,(H,23,25)(H2,21,22,24)/t16-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC1=C(C(=O)Nc2ccc(c(c2)Cl)F)[C@@H](c2c(N1)n[nH]c2)c1cccs1 |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1182251 |
ChEMBL ID | 1278004 |
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 | 3:16:05 (hh:mm:ss) |
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