Molecule Type | heteromolecule |
Residue Name (RNME) | GS7O |
Formula | C18H15Cl3N2O2S |
IUPAC InChI Key | LMBSYUGXDNMPTA-FBMGVBCBSA-N |
IUPAC InChI | InChI=1S/C18H16Cl3N2O2S/c1-11-8-9-14(12(2)10-11)22-18(26-13-6-4-3-5-7-13)16(23(24)25)15(19)17(20)21/h3-10,22H,1-2H3,(H,24,25)/b18-16+ |
IUPAC Name | (1E)-3,4,4-trichloro-1-[(2,4-dimethylphenyl)amino]-N-hydroxy-1-phenylsulfanylbuta-1,3-dien-2-amine oxide 2,4-dimethyl-N-[(1E)-3,4,4-trichloro-2-nitro-1-phenylsulfanylbuta-1,3-dienyl]aniline N-oxido-N-[(1E)-3,4,4-trichloro-1-[(2,4-dimethylphenyl)amino]-1-phenylsulfanylbuta-1,3-dien-2-yl]hydroxylamine |
Common Name | |
Canonical SMILES (Daylight) | Cc1ccc(c(c1)C)N/C(=C(/C(=C(Cl)Cl)Cl)\[N+](=O)[O-])/Sc1ccccc1 |
Number of atoms | 41 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1273248 |
ChEMBL ID | 1985020 |
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 | 3:03:44 (hh:mm:ss) |
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