Molecule Type | heteromolecule |
Residue Name (RNME) | 5L03 |
Formula | C16H11ClNO3S |
IUPAC InChI Key | QMFHRDSAEGEEPT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H12ClNO3S/c1-21-12-4-2-3-11-13(12)15(14(18-11)16(19)20)22-10-7-5-9(17)6-8-10/h2-8,18H,1H3,(H,19,20) |
IUPAC Name | |
Common Name | 3-[(4-Chlorophenyl)sulfanyl]-4-methoxy-1H-indole-2-carboxylicacid |
Canonical SMILES (Daylight) | Clc1ccc(cc1)Sc1c2c(cccc2OC)[nH]c1C(=O)O |
Number of atoms | 33 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 294988 |
ChemSpider ID | 29412728 |
ChEMBL ID | 2327021 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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