Molecule Type | heteromolecule |
Residue Name (RNME) | 3P9A |
Formula | C17H18NO6 |
IUPAC InChI Key | GMZAKHPJDXGOAM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H19NO6/c1-2-3-11-8-17(22)24-14-9-12(4-5-13(11)14)23-10-15(19)18-7-6-16(20)21/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,18,19)(H,20,21) |
IUPAC Name | 3-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]propanoic acid |
Common Name | |
Canonical SMILES (Daylight) | CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCC(=O)O |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 365398 |
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 | 17:20:06 (hh:mm:ss) |
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