Molecule Type | heteromolecule |
Residue Name (RNME) | 8NDA |
Formula | C17H19N3S2 |
IUPAC InChI Key | MAABATQUMLGPPA-ZPHPHTNESA-N |
IUPAC InChI | InChI=1S/C17H19N3S2/c1-20(2)17(22-13-14-9-5-3-6-10-14)19-16(21)18-15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,18,21)/b19-17- |
IUPAC Name | (1E)-1-[dimethylamino-(phenylmethylsulfanyl)methylidene]-3-phenylthiourea 1-[dimethylamino-(phenylmethylsulfanyl)methylidene]-3-phenylthiourea (1Z)-1-[dimethylamino-(phenylmethylsulfanyl)methylidene]-3-phenylthiourea |
Common Name | |
Canonical SMILES (Daylight) | S=C(/N=C(/N(C)C)\SCc1ccccc1)Nc1ccccc1 |
Number of atoms | 41 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1273159 |
ChEMBL ID | 1982423 |
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 | 2:45:23 (hh:mm:ss) |
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