Molecule Type | heteromolecule |
Residue Name (RNME) | PU9X |
Formula | C11H14N2OS2 |
IUPAC InChI Key | GJDKGSWWIJZRQN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H14N2OS2/c1-12-11(14)13-9-4-2-8(3-5-9)10-15-6-7-16-10/h2-5,10H,6-7H2,1H3,(H2,12,13,14) |
IUPAC Name | |
Common Name | 1-[4-(1,3-Dithiolan-2-yl)phenyl]-3-methylurea |
Canonical SMILES (Daylight) | CNC(=O)Nc1ccc(cc1)C1SCCS1 |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 165480 |
ChemSpider ID | 2097320 |
ChEMBL ID | 1429248 |
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 | 3:01:26 (hh:mm:ss) |
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