Molecule Type | heteromolecule |
Residue Name (RNME) | UJGG |
Formula | C18H21N3O2 |
IUPAC InChI Key | HRSFCLBWMZXMRP-HOTGVXAUSA-N |
IUPAC InChI | InChI=1S/C18H22N3O2/c1-3-15(12-5-8-14(22)9-6-12)16(4-2)13-7-10-18(23)17(11-13)20-21-19/h5-11,15-16,19,22-23H,3-4H2,1-2H3/t15-,16-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@H]([C@H](c1ccc(cc1)O)CC)c1ccc(c(c1)N=[N+]=[N-])O |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769053 |
ChEMBL ID | 428117 |
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 | 3:49:07 (hh:mm:ss) |
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