Molecule Type | heteromolecule |
Residue Name (RNME) | L9SV |
Formula | C18H18N2O4S |
IUPAC InChI Key | ARZLYRMAMRPNLV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H18N2O4S/c1-18(2,3)11-4-9-14-15(10-11)17(22)20(16(14)21)12-5-7-13(8-6-12)25(19,23)24/h4-10H,1-3H3,(H2,19,23,24) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1c2cc(ccc2C(=O)N1c1ccc(cc1)S(=O)(=O)N)C(C)(C)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1748905 |
ChEMBL ID | 2377791 |
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 | 2:54:02 (hh:mm:ss) |
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