Molecule Type | heteromolecule |
Residue Name (RNME) | HABE |
Formula | C18H19ClN2O2S |
IUPAC InChI Key | OXBIDUINFHVPAR-OAHLLOKOSA-N |
IUPAC InChI | InChI=1S/C18H19ClN2O2S/c1-18(2)9-12-8-13(19)3-4-14(12)16(21-18)20-15(17(22)23)7-11-5-6-24-10-11/h3-6,8,10,15H,7,9H2,1-2H3,(H,20,21)(H,22,23)/t15-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@H](NC1=NC(C)(C)Cc2c1ccc(c2)Cl)Cc1cscc1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1748915 |
ChEMBL ID | 2380806 |
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 | 2:18:06 (hh:mm:ss) |
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