Molecule Type | heteromolecule |
Residue Name (RNME) | FKC7 |
Formula | C22H25BrN2O3S |
IUPAC InChI Key | KCFYEAOKVJSACF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 |
IUPAC Name | ethyl 6-bromo-4-(dimethylaminomethyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)c1c(CSc2ccccc2)n(c2c1c(CN(C)C)c(O)c(c2)Br)C |
Number of atoms | 54 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 611931 |
ChEMBL ID | 1214598 |
Clinial Phase (ChEMBL) | 3 |
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 | 0:02:39 (hh:mm:ss) |
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