Molecule Type | heteromolecule |
Residue Name (RNME) | 33K6 |
Formula | C15H14N4O2 |
IUPAC InChI Key | CBXVTTAQOZUNNY-NSHDSACASA-N |
IUPAC InChI | InChI=1S/C15H15N4O2/c1-11(12-7-3-2-4-8-12)16-14-15(19(20)21)18-10-6-5-9-13(18)17-14/h2-11,16H,1H3,(H,20,21)/t11-/m0/s1 |
IUPAC Name | 3-nitro-N-[(1S)-1-phenylethyl]imidazo[1,2-a]pyridin-2-amine |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](c1ccccc1)N[C]1=[N]=c2n(C=1[N+](=O)[O-])cccc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 339004 |
ChEMBL ID | 2234039 |
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, 18:10:15 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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