Molecule Type | heteromolecule |
Residue Name (RNME) | 448C |
Formula | C13H22N3O3 |
IUPAC InChI Key | XJLTURLTMSOKDJ-NSHDSACASA-N |
IUPAC InChI | InChI=1S/C13H22N3O3/c17-10-11-4-3-8-15(11)6-1-2-7-16-9-5-12(18)14-13(16)19/h5,9,11,15,17H,1-4,6-8,10H2,(H,14,18,19)/t11-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1CCC[NH]1CCCCn1ccc(=O)[nH]c1=O |
Number of atoms | 41 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1182170 |
ChEMBL ID | 1275719 |
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 | 3:46:11 (hh:mm:ss) |
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