Molecule Type | heteromolecule |
Residue Name (RNME) | PMQG |
Formula | C12H16N2O2 |
IUPAC InChI Key | HZGMLBXSQLGHIS-BKPPORCPSA-N |
IUPAC InChI | InChI=1S/C12H16N2O2/c1-2-3-4-6-7-5-8-10(9(6)7)13-14-11(8)12(15)16/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-,7+,9-/m1/s1 |
IUPAC Name | |
Common Name | (4aS,5R,5aR)-5-Butyl-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole-3-carboxylicacid |
Canonical SMILES (Daylight) | CCCC[C@@H]1[C@H]2[C@@H]1c1c(C2)c(n[nH]1)C(=O)O |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 216850 |
ChemSpider ID | 28515422 |
ChEMBL ID | 2059224 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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