Molecule Type | heteromolecule |
Residue Name (RNME) | HZ4A |
Formula | C18H20N2O2S |
IUPAC InChI Key | PGHVELJJPNLJHS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H20N2O2S/c1-2-9-20-12-17(15-7-3-4-8-16(15)20)23-13-18(21)19-11-14-6-5-10-22-14/h3-8,10,12H,2,9,11,13H2,1H3,(H,19,21) |
IUPAC Name | N-(furan-2-ylmethyl)-2-(1-propylindol-3-yl)sulfanylacetamide |
Common Name | |
Canonical SMILES (Daylight) | CCCn1cc(c2c1cccc2)SCC(=O)NCc1ccco1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713716 |
ChEMBL ID | 585269 |
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 | 1:43:45 (hh:mm:ss) |
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