Molecule Type | heteromolecule |
Residue Name (RNME) | R519 |
Formula | C11H18O4 |
IUPAC InChI Key | HJPDHTDUPWGUHP-MRVPVSSYSA-N |
IUPAC InChI | InChI=1S/C11H18O4/c1-8-3-2-4-11(5-8,6-9(12)13)7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)/t8-/m1/s1 |
IUPAC Name | 2-[(3R)-1-(carboxymethyl)-3-methylcyclohexyl]acetic acid |
Common Name | 2,2'-[(3R)-3-Methyl-1,1-cyclohexanediyl]diaceticacid |
Canonical SMILES (Daylight) | C[C@@H]1CCCC(C1)(CC(=O)O)CC(=O)O |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 247944 |
ChemSpider ID | 2496765 |
ChEMBL ID | 1570455 |
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 | 16:39:50 (hh:mm:ss) |
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