Molecule Type | heteromolecule |
Residue Name (RNME) | RM0I |
Formula | C13H13Cl2NO3 |
IUPAC InChI Key | UPQPDAGUAZMCMD-CYBMUJFWSA-N |
IUPAC InChI | InChI=1S/C13H13Cl2NO3/c1-13(12(18)19)5-2-6-16(13)11(17)9-4-3-8(14)7-10(9)15/h3-4,7H,2,5-6H2,1H3,(H,18,19)/t13-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(c(c1)Cl)C(=O)N1CCC[C@]1(C)C(=O)O |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 219388 |
ChEMBL ID | 3182735 |
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 | 1 day, 6:18:32 (hh:mm:ss) |
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