Molecule Type | heteromolecule |
Residue Name (RNME) | NQKH |
Formula | C11H20N4O4S2C6H12N2O2SZn |
IUPAC InChI Key | DGYKZVOWQTVNOF-SUSIPZFPSA-K |
IUPAC InChI | InChI=1S/C11H20N4O4S2.C6H12N2O2S.Zn/c1-6(16)14-8(5-21)11(19)13-3-9(17)15-7(4-20)10(18)12-2;1-4(9)8-5(3-11)6(10)7-2;/h7-8,20-21H,3-5H2,1-2H3,(H,12,18)(H,13,19)(H,14,16)(H,15,17);5,11H,3H2,1-2H3,(H,7,10)(H,8,9);/q;;+3/p-3/t7-,8-;5-;/m00./s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)C)CS[Zn]1SC[C@H](NC(=O)CNC(=O)[C@H](CS1)NC(=O)C)C(=O)NC |
Number of atoms | 62 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 24549 |
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 | 34 days, 22:59:59 (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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