Molecule Type | heteromolecule |
Residue Name (RNME) | WH9W |
Formula | C20H11BrClN3O2S |
IUPAC InChI Key | RSDYECVSUHDIOA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H11BrClN3O2S/c21-18-17(14-10-12-3-1-2-4-15(12)27-19(14)26)23-20-25(18)24-16(28-20)9-11-5-7-13(22)8-6-11/h1-8,10H,9H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(cc1)Cc1nn2c(=[N]=[C](=C2Br)c2cc3ccccc3oc2=O)s1 |
Number of atoms | 39 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 763306 |
ChEMBL ID | 3323575 |
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 | 13:08:06 (hh:mm:ss) |
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