Molecule Type | heteromolecule |
Residue Name (RNME) | 60WN |
Formula | C17H21N3S2 |
IUPAC InChI Key | LWMUKSLYFIPUDO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H21N3S2/c1-19-9-11-20(12-10-19)13-15-7-8-16(22-15)17(21)18-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3,(H,18,21) |
IUPAC Name | 5-[(4-methylpiperazin-1-yl)methyl]-N-phenylthiophene-2-carbothioamide |
Common Name | |
Canonical SMILES (Daylight) | CN1CCN(CC1)Cc1ccc(s1)C(=S)Nc1ccccc1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741566 |
ChEMBL ID | 1976474 |
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 | 1:28:22 (hh:mm:ss) |
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