Molecule Type | heteromolecule |
Residue Name (RNME) | 7NGN |
Formula | C12H14ClN3O3S |
IUPAC InChI Key | LNGLGKJOZPMJOU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H14ClN3O3S/c1-20(17,18)16-6-4-15(5-7-16)12-10-3-2-9(13)8-11(10)19-14-12/h2-3,8H,4-7H2,1H3 |
IUPAC Name | |
Common Name | 6-Chloro-3-[4-(methylsulfonyl)-1-piperazinyl]-1,2-benzoxazole |
Canonical SMILES (Daylight) | Clc1ccc2c(c1)onc2N1CCN(CC1)S(=O)(=O)C |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299152 |
ChemSpider ID | 58118319 |
ChEMBL ID | 3338556 |
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 | 1 day, 16:10:13 (hh:mm:ss) |
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