Molecule Type | heteromolecule |
Residue Name (RNME) | FS8Q |
Formula | C16H14ClN3 |
IUPAC InChI Key | CMPKUQJCGVJOQI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H14ClN3/c1-11-3-2-10-20-14(11)18-19-15(20)16(8-9-16)12-4-6-13(17)7-5-12/h2-7,10H,8-9H2,1H3 |
IUPAC Name | |
Common Name | 3-[1-(4-Chlorophenyl)cyclopropyl]-8-methyl[1,2,4]triazolo[4,3-a]pyridine |
Canonical SMILES (Daylight) | Clc1ccc(cc1)C1(CC1)c1nnc2n1cccc2C |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298892 |
ChemSpider ID | 58110121 |
ChEMBL ID | 3318980 |
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 day, 13:23:05 (hh:mm:ss) |
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