Molecule Type | heteromolecule |
Residue Name (RNME) | CGE4 |
Formula | C26H29FN2O2 |
IUPAC InChI Key | RAYMNBAAUXRZHA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H29FN2O2/c27-23-3-1-2-19(14-23)17-28-11-8-18(9-12-28)4-6-24(30)22-15-20-5-7-25(31)29-13-10-21(16-22)26(20)29/h1-3,14-16,18H,4-13,17H2 |
IUPAC Name | |
Common Name | 8-{3-[1-(3-Fluorobenzyl)-4-piperidinyl]propanoyl-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one |
Canonical SMILES (Daylight) | Fc1cc(ccc1)CN1CCC(CC1)CCC(=O)c1cc2CCC(=O)N3CCc(c1)c23 |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323801 |
ChemSpider ID | 8064064 |
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 | 0:04:10 (hh:mm:ss) |
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