Molecule Type | heteromolecule |
Residue Name (RNME) | MYLU |
Formula | C16H13ClFN3S |
IUPAC InChI Key | MRHSLKWFXGABPK-HNNXBMFYSA-N |
IUPAC InChI | InChI=1S/C16H13ClFN3S/c17-12-5-1-11(2-6-12)15-9-14(20-21(15)16(19)22)10-3-7-13(18)8-4-10/h1-8,15H,9H2,(H2,19,22)/t15-/m0/s1 |
IUPAC Name | (5S)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydropyrazole-1-carbothioamide |
Common Name | (5S)-5-(4-Chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide |
Canonical SMILES (Daylight) | Fc1ccc(cc1)C1=NN([C@@H](C1)c1ccc(cc1)Cl)C(=S)N |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337962 |
ChemSpider ID | 9849123 |
ChEMBL ID | 2096867 |
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 day, 18:26:04 (hh:mm:ss) |
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