Molecule Type | heteromolecule |
Residue Name (RNME) | Q2P1 |
Formula | C22H19BrN4O4S |
IUPAC InChI Key | NWHWAJMUKURBLY-BUVRLJJBSA-N |
IUPAC InChI | InChI=1S/C22H19BrN4O4S/c23-18-8-12-20(13-9-18)32(29,30)31-19-10-6-17(7-11-19)15-24-27-21(25-26-22(27)28)14-16-4-2-1-3-5-16/h1-13,15,29-30H,14H2,(H,26,28)/b24-15+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Brc1ccc(cc1)S(Oc1ccc(cc1)/C=N/n1c(n[nH]c1=O)Cc1ccccc1)(O)O |
Number of atoms | 51 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249890 |
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 | 0:03:26 (hh:mm:ss) |
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