Molecule Type | heteromolecule |
Residue Name (RNME) | BCJD |
Formula | C24H25N7O |
IUPAC InChI Key | FNWHPLLNMLOZTL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30) |
IUPAC Name | |
Common Name | (4-{3-[5-(1-Piperidinylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl-1H-1,2,3-triazol-5-yl)methanol |
Canonical SMILES (Daylight) | OCc1c(n[nH]n1)c1ccc2c(c1)[nH]nc2c1[nH]c2c(c1)cc(CN1CCCCC1)cc2 |
Number of atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313708 |
ChemSpider ID | 22376375 |
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 | 1:57:26 (hh:mm:ss) |
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