Molecule Type | heteromolecule |
Residue Name (RNME) | AT5 |
Formula | C15H21Cl2NO5 |
IUPAC InChI Key | ATYRPVKGBMQRPK-LLUSTTABSA-N |
IUPAC InChI | InChI=1S/C15H23Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-10,15,20H,5-6H2,1-4H3,(H,18,21)/t7-,8-,9-,10?,15?/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | ClC[C@@H]([C@H](C[C@@H](C(=O)[C@@H]1C(=O)N[C@H](C(=C1O)OC)OC)C)C)Cl |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 11859 |
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 | 20:18:34 (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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