Molecule Type | heteromolecule |
Residue Name (RNME) | H3M4 |
Formula | C19H19ClN2O2S |
IUPAC InChI Key | VFSSVXURXKYQDA-OMEIHDDLSA-N |
IUPAC InChI | InChI=1S/C19H19ClN2O2S/c1-13-11-22(12-18(23)14-3-9-17(24-2)10-4-14)19(25-13)21-16-7-5-15(20)6-8-16/h3-10,13H,11-12H2,1-2H3/b21-19-/t13-/m0/s1 |
IUPAC Name | 2-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-1-(4-methoxyphenyl)ethanone |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)C(=O)CN1C[C@@H](S/C/1=N\c1ccc(cc1)Cl)C |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1826025 |
ChEMBL ID | 3303306 |
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 | 1:42:05 (hh:mm:ss) |
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