Molecule Type | heteromolecule |
Residue Name (RNME) | NYHY |
Formula | C15H17ClNO2 |
IUPAC InChI Key | XUTICBKMFIKTOG-WFASDCNBSA-N |
IUPAC InChI | InChI=1S/C15H17ClNO2/c1-15-9-17(2)12(10-6-4-3-5-7-10)8-11(15)13(16)14(18)19-15/h3-7,12,17H,8-9H2,1-2H3/t12-,15-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[NH]1C[C@]2(C)OC(=O)C(=C2C[C@H]1c1ccccc1)Cl |
Number of atoms | 36 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 320153 |
ChEMBL ID | 1299809 |
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 | 10:32:26 (hh:mm:ss) |
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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.
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