Molecule Type | heteromolecule |
Residue Name (RNME) | 9DF9 |
Formula | C14H11ClN4O |
IUPAC InChI Key | MIRNCOXGIKAWKN-JQWIXIFHSA-N |
IUPAC InChI | InChI=1S/C14H11ClN4O/c15-13-11-14(17-6-16-13)19(7-18-11)12-9-4-2-1-3-8(9)5-10(12)20/h1-4,6-7,10,12,20H,5H2/t10-,12-/m0/s1 |
IUPAC Name | |
Common Name | (1S,2S)-1-(6-Chloro-9H-purin-9-yl)-2-indanol |
Canonical SMILES (Daylight) | O[C@H]1Cc2c([C@@H]1N1C=[N]=[C]3=[C](=[N]=[CH]=[N]=C13)Cl)cccc2 |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 192566 |
ChemSpider ID | 28649527 |
ChEMBL ID | 2147344 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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