Molecule Type | heteromolecule |
Residue Name (RNME) | MH1J |
Formula | C15H14ClN3O2 |
IUPAC InChI Key | DOXXTSWCXKANMT-VKAVYKQESA-N |
IUPAC InChI | InChI=1S/C15H14ClN3O2/c1-21-15(20)13-11-3-2-4-12(11)19(18-13)14(17)9-5-7-10(16)8-6-9/h5-8,17H,2-4H2,1H3/b17-14- |
IUPAC Name | methyl 1-(4-chlorobenzenecarboximidoyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate |
Common Name | Methyl1-[(E)-(4-chlorophenyl)(imino)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate |
Canonical SMILES (Daylight) | COC(=O)c1nn(c2c1CCC2)C(=N)c1ccc(cc1)Cl |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335791 |
ChemSpider ID | 321546 |
ChEMBL ID | 1982496 |
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, 10:44:58 (hh:mm:ss) |
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