Molecule Type | heteromolecule |
Residue Name (RNME) | V5S5 |
Formula | C13H15Cl2NO3S |
IUPAC InChI Key | XROBHKLQDHQTJT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H15Cl2NO3S/c1-9(2)8-11(17)16-13(12(14)15)20(18,19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17) |
IUPAC Name | N-(2,2-dichloro-1-phenylsulfonylethenyl)-3-methylbutanamide |
Common Name | N-[2,2-Dichloro-1-(phenylsulfonyl)vinyl]-3-methylbutanamide |
Canonical SMILES (Daylight) | CC(CC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337953 |
ChemSpider ID | 2346409 |
ChEMBL ID | 2094733 |
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, 10:26:29 (hh:mm:ss) |
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