Molecule Type | heteromolecule |
Residue Name (RNME) | MICL |
Formula | C15H13Cl2N3OS |
IUPAC InChI Key | UJLOPLPXOKEVRL-UFWORHAWSA-N |
IUPAC InChI | InChI=1S/C15H13Cl2N3OS/c16-13-2-1-3-14(17)12(13)9-21-11-6-4-10(5-7-11)8-19-20-15(18)22/h1-8H,9H2,(H3,18,20,22)/b19-8+ |
IUPAC Name | [[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea |
Common Name | (2E)-2-{4-[(2,6-Dichlorobenzyl)oxy]benzylidenehydrazinecarbothioamide |
Canonical SMILES (Daylight) | NC(=S)N/N=C/c1ccc(cc1)OCc1c(Cl)cccc1Cl |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337956 |
ChemSpider ID | 5266089 |
ChEMBL ID | 2094836 |
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 | 1 day, 10:26:17 (hh:mm:ss) |
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