Molecule Type | heteromolecule |
Residue Name (RNME) | G7OX |
Formula | C18H18BrClN2O2S |
IUPAC InChI Key | WEJZTPYFSSZMKE-CQSZACIVSA-N |
IUPAC InChI | InChI=1S/C18H18BrClN2O2S/c1-18(2)9-10-7-11(20)3-4-12(10)16(22-18)21-14(17(23)24)8-15-13(19)5-6-25-15/h3-7,14H,8-9H2,1-2H3,(H,21,22)(H,23,24)/t14-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@@H](Cc1sccc1Br)NC1=NC(C)(C)Cc2c1ccc(c2)Cl |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1748921 |
ChEMBL ID | 2380809 |
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 | 2:06:45 (hh:mm:ss) |
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