Molecule Type | heteromolecule |
Residue Name (RNME) | 8PNF |
Formula | C14H13Cl2N2O3 |
IUPAC InChI Key | OMKIJVMXZHQHMM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14Cl2N2O3/c1-18(2)11(19)4-3-8-12-9(16)5-7(15)6-10(12)17-13(8)14(20)21/h5-6,17H,3-4H2,1-2H3,(H,20,21) |
IUPAC Name | |
Common Name | 4,6-Dichloro-3-[3-(dimethylamino)-3-oxopropyl]-1H-indole-2-carboxylicacid |
Canonical SMILES (Daylight) | Clc1cc(Cl)c2c(c1)[nH]c(c2CCC(=O)N(C)C)C(=O)O |
Number of atoms | 34 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 306465 |
ChemSpider ID | 23155938 |
ChEMBL ID | 417403 |
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 | 27 days, 22:25:29 (hh:mm:ss) |
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