Molecule Type | heteromolecule |
Residue Name (RNME) | IE6I |
Formula | C21H28N3O6S |
IUPAC InChI Key | GSNLNZBQZYYFDE-JTOWHCCKSA-N |
IUPAC InChI | InChI=1S/C21H28N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,25H,10,22H2,1-5H3/t13-,14+,15-,18+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCOC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N1C(=O)[C@@H]([NH2]C1(C)C)c1ccc(cc1)O |
Number of atoms | 59 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 568783 |
ChEMBL ID | 2106475 |
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 | 4 days, 13:52:46 (hh:mm:ss) |
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