Molecule Type | heteromolecule |
Residue Name (RNME) | HBEC |
Formula | C14H14ClN3O2 |
IUPAC InChI Key | CRBSDTJJYLDXIG-LEWSCRJBSA-N |
IUPAC InChI | InChI=1S/C14H14ClN3O2/c1-7-9(3-2-8(6-16)11(7)15)12-14(20)13-10(19)4-5-18(13)17-12/h2-3,10,13-14,19-20H,4-5H2,1H3/t10-,13-,14+/m0/s1 |
IUPAC Name | |
Common Name | 2-Chloro-4-[(3S,3aS,4S)-3,4-dihydroxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile |
Canonical SMILES (Daylight) | Cc1c(ccc(c1Cl)C#N)C1=NN2[C@H]([C@@H]1O)[C@@H](O)CC2 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298970 |
ChemSpider ID | 58112336 |
ChEMBL ID | 3326453 |
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, 12:16:14 (hh:mm:ss) |
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