Molecule Type | heteromolecule |
Residue Name (RNME) | T551 |
Formula | C20H11ClN4O2S |
IUPAC InChI Key | JBAMOTOTJBHKFE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H11ClN4O2S/c21-12-7-5-11(6-8-12)15-9-28-18-16(15)17(22-10-23-18)24-25-19(26)13-3-1-2-4-14(13)20(25)27/h1-10,24H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1N(N[C]2=[N]=[CH]=[N]=c3c=2c(cs3)c2ccc(cc2)Cl)C(=O)c2c1cccc2 |
Number of atoms | 39 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 763344 |
ChEMBL ID | 3326512 |
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 | 11:47:42 (hh:mm:ss) |
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