Molecule Type | heteromolecule |
Residue Name (RNME) | MXFY |
Formula | C16H20N4O2S |
IUPAC InChI Key | QCTFIPXPNUSWCO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H20N4O2S/c1-12-14(17-16(23)19-8-10-22-11-9-19)15(21)20(18(12)2)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,17,23) |
IUPAC Name | N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide |
Common Name | |
Canonical SMILES (Daylight) | S=C(N1CCOCC1)Nc1c(C)n(n(c1=O)c1ccccc1)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713676 |
ChEMBL ID | 597660 |
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 | 1:34:11 (hh:mm:ss) |
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