Molecule Type | heteromolecule |
Residue Name (RNME) | RIRW |
Formula | C16H14N2O2S |
IUPAC InChI Key | RXWHDAJZYUBKGZ-HNNXBMFYSA-N |
IUPAC InChI | InChI=1S/C16H14N2O2S/c19-14(21-11-6-2-1-3-7-11)10-17-15-12-8-4-5-9-13(12)18-16(15)20/h1-9,15,17H,10H2,(H,18,20)/t15-/m0/s1 |
IUPAC Name | S-phenyl 2-[[(3S)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate |
Common Name | S-Phenyl{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]aminoethanethioate |
Canonical SMILES (Daylight) | c1cccc2c1NC(=O)[C@H]2NCC(=O)Sc1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323671 |
ChemSpider ID | 799320 |
ChEMBL ID | 1415323 |
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, 19:44:12 (hh:mm:ss) |
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