Molecule Type | heteromolecule |
Residue Name (RNME) | 0NG1 |
Formula | C18H24N3 |
IUPAC InChI Key | VYIFDKVBZMHUIE-OAHLLOKOSA-N |
IUPAC InChI | InChI=1S/C18H24N3/c1-3-7-21(8-4-2)15-9-14-12-20-17-6-5-13(11-19)16(10-15)18(14)17/h5-6,12,15,20-21H,3-4,7-10H2,1-2H3/t15-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC[NH]([C@@H]1Cc2c[nH]c3c2c(C1)c(C#N)cc3)CCC |
Number of atoms | 45 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1769377 |
ChEMBL ID | 48617 |
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 | 2:28:24 (hh:mm:ss) |
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