Molecule Type | heteromolecule |
Residue Name (RNME) | VWHO |
Formula | C21H21NO5S |
IUPAC InChI Key | AXUZSPRGDAIWEH-GHTZIAJQSA-N |
IUPAC InChI | InChI=1S/C21H21NO5S/c1-21(9-10-28(25,26)13-21)22-19(23)15-7-8-17-16(11-15)12-18(27-20(17)24)14-5-3-2-4-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H,22,23)/t18-,21+/m0/s1 |
IUPAC Name | (3S)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-oxo-3-phenylisochroman-6-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(c1ccc2c(c1)C[C@H](OC2=O)c1ccccc1)N[C@]1(C)CCS(=O)(=O)C1 |
Number of atoms | 49 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 887409 |
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 | 3:38:13 (hh:mm:ss) |
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