Molecule Type | heteromolecule |
Residue Name (RNME) | DFKK |
Formula | C13H15NO7 |
IUPAC InChI Key | HVMRXJKBRXAONR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H16NO7/c15-12(8-2-1-5-9-20-14(18)19)21-11-7-4-3-6-10(11)13(16)17/h3-4,6-7H,1-2,5,8-9H2,(H,16,17)(H,18,19) |
IUPAC Name | 2-(6-nitrooxyhexanoyloxy)benzoic acid |
Common Name | |
Canonical SMILES (Daylight) | O=C(Oc1ccccc1C(=O)O)CCCCCO[N+](=O)[O-] |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 361875 |
ChEMBL ID | 271407 |
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 | 2 days, 22:52:38 (hh:mm:ss) |
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