Molecule Type | heteromolecule |
Residue Name (RNME) | WL9U |
Formula | C14H14BrN3O3 |
IUPAC InChI Key | HEUKQBGVJXQIIT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14BrN3O3/c15-10-3-1-9(2-4-10)12-7-5-11(6-8-13(19)20)18(12)17-14(16)21/h1-5,7H,6,8H2,(H,19,20)(H3,16,17,21) |
IUPAC Name | |
Common Name | 3-[5-(4-Bromophenyl)-1-(carbamoylamino)-1H-pyrrol-2-yl]propanoicacid |
Canonical SMILES (Daylight) | NC(=O)Nn1c(ccc1CCC(=O)O)c1ccc(cc1)Br |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323829 |
ChemSpider ID | 1100435 |
ChEMBL ID | 1419908 |
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, 7:05:20 (hh:mm:ss) |
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