Molecule Type | heteromolecule |
Residue Name (RNME) | B5JQ |
Formula | C9H17NO2 |
IUPAC InChI Key | BWIBLRVXACGSSA-TUUFMJSCSA-N |
IUPAC InChI | InChI=1S/C9H17NO2/c1-7(2)3-4-8(6-10)5-9(11)12/h3-4,7-8H,5-6,10H2,1-2H3,(H,11,12)/b4-3-/t8-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NC[C@@H](CC(=O)O)/C=C\C(C)C |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 141224 |
ChEMBL ID | 314587 |
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 | 5 days, 1:09:56 (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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