Molecule Type | heteromolecule |
Residue Name (RNME) | EA49 |
Formula | C19H17N3O2S |
IUPAC InChI Key | OMASDAROOVOFHG-CYBMUJFWSA-N |
IUPAC InChI | InChI=1S/C19H17N3O2S/c1-13-11-14-5-2-3-6-16(14)22(13)19(24)12-21-18(23)9-8-15(20-21)17-7-4-10-25-17/h2-10,13H,11-12H2,1H3/t13-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H]1Cc2c(N1C(=O)Cn1nc(ccc1=O)c1cccs1)cccc2 |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1633438 |
ChEMBL ID | 3448572 |
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 | 2:32:38 (hh:mm:ss) |
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