Molecule Type | heteromolecule |
Residue Name (RNME) | PIJM |
Formula | C18H11ClN2OS |
IUPAC InChI Key | RBVDHIPWUMPREO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H12ClN2OS/c19-13-7-4-8-14(9-13)21-11-20-16-15(10-23-17(16)18(21)22)12-5-2-1-3-6-12/h1-11,17H |
IUPAC Name | |
Common Name | 3-(3-Chlorophenyl)-7-phenylthieno[3,2-d]pyrimidin-4(3H)-one |
Canonical SMILES (Daylight) | Clc1cccc(c1)N1C=[N]=[C]2=C(C1=O)SC=C2c1ccccc1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299070 |
ChemSpider ID | 58116102 |
ChEMBL ID | 3330804 |
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 days, 7:26:16 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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