Molecule Type | heteromolecule |
Residue Name (RNME) | V7AY |
Formula | C15H13N3O3S |
IUPAC InChI Key | MFUHDDMCSUSJSX-CQSZACIVSA-N |
IUPAC InChI | InChI=1S/C15H13N3O3S/c1-10(19)17-14(9-13(16-17)15-6-3-7-22-15)11-4-2-5-12(8-11)18(20)21/h2-8,14H,9H2,1H3/t14-/m1/s1 |
IUPAC Name | 1-[(5R)-5-(3-nitrophenyl)-3-thiophen-2-yl-4,5-dihydropyrazol-1-yl]ethanone |
Common Name | 1-[(5R)-5-(3-Nitrophenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone |
Canonical SMILES (Daylight) | c1csc(c1)C1=NN([C@H](C1)c1cc(ccc1)N(=O)=O)C(=O)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329317 |
ChemSpider ID | 843007 |
ChEMBL ID | 1586491 |
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 days, 19:48:17 (hh:mm:ss) |
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