Molecule Type | heteromolecule |
Residue Name (RNME) | NSJ0 |
Formula | C16H21N3O2 |
IUPAC InChI Key | LMYOXXNUIJOWKU-NSHDSACASA-N |
IUPAC InChI | InChI=1S/C16H21N3O2/c1-11-6-7-14-13(10-11)15(19-18-14)16(20)17-8-2-4-12-5-3-9-21-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,17,20)(H,18,19)/t11-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@H]1CCc2c(C1)c([nH]n2)C(=O)NCCCc1ccco1 |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1633470 |
ChEMBL ID | 3448849 |
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 | 1:42:07 (hh:mm:ss) |
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