Molecule Type | heteromolecule |
Residue Name (RNME) | 0HLB |
Formula | C10H21N3O7S2 |
IUPAC InChI Key | CWBIPAGOYCZWNP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H21N3O7S2/c1-20-22(18,19)12-9(14)7-5-3-4-6-8-11-10(15)13-21(2,16)17/h3-8H2,1-2H3,(H,12,14)(H2,11,13,15) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COS(=O)(=O)NC(=O)CCCCCCNC(=O)NS(=O)(=O)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713938 |
ChEMBL ID | 591318 |
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 | 0:53:36 (hh:mm:ss) |
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