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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 | Template |
Total Processing Time | 0:05:19 (hh:mm:ss) |
Error recorded | Unsupported angle value encountered: 29.78deg (C6-C5-H5). This often indicates there is an error in the submitted structure. |
Molecule Type | heteromolecule |
Residue Name (RNME) | FKAK |
Formula | C13H9ClN3 |
IUPAC InChI Key | KTNVTAATNUCEII-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H9ClN3/c1-8-6-12(14)17-11-5-3-2-4-10(11)16-13(17)9(8)7-15/h2-6,11H,1H3 |
IUPAC Name | |
Common Name | 1-Chloro-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile |
Canonical SMILES (Daylight) | N#Cc1c(C)cc(n2c1=[N]=C1[C@@H]2C=CC=C1)Cl |
Number of atoms | 26 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 89112 |
ChemSpider ID | 315913 |
ChEMBL ID | 1348803 |
Visibility | Public |
Molecule Tags |
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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.