Molecule Type | heteromolecule |
Residue Name (RNME) | WX1V |
Formula | C26H20BrCl2N2O5S |
IUPAC InChI Key | VQPDPCWFMWZJQP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H21BrCl2N2O5S/c27-18-5-8-22-20(13-18)26(25(34)31(22)15-16-1-3-17(4-2-16)24(32)33)9-11-30(12-10-26)37(35,36)23-14-19(28)6-7-21(23)29/h1-8,13-14H,9-12,15H2,(H,32,33) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Brc1ccc2c(c1)C1(CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N2Cc1ccc(cc1)C(=O)O |
Number of atoms | 57 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 36649 |
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 | 6 days, 8:54:21 (hh:mm:ss) |
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