Molecule Type | heteromolecule |
Residue Name (RNME) | BKJC |
Formula | C21H22N2O3 |
IUPAC InChI Key | BHHBTUHTTMIJBF-UYRXBGFRSA-N |
IUPAC InChI | InChI=1S/C21H23N2O3/c1-22-9-11-23(12-10-22)14-17-18(24)8-7-16-20(25)19(26-21(16)17)13-15-5-3-2-4-6-15/h2-8,13,23-24H,9-12,14H2,1H3/b19-13- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN1CC[NH](CC1)Cc1c(O)ccc2c1O/C(=C\c1ccccc1)/C2=O |
Number of atoms | 48 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323657 |
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, 9:50:02 (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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