Molecule Type | heteromolecule |
Residue Name (RNME) | NEXK |
Formula | C17H13ClN2OS |
IUPAC InChI Key | LMOXVRNXMUJEKQ-HNNXBMFYSA-N |
IUPAC InChI | InChI=1S/C17H13ClN2OS/c18-11-7-5-10(6-8-11)15-13-9-21-14-4-2-1-3-12(14)16(13)20-17(22)19-15/h1-8,15H,9H2,(H2,19,20,22)/t15-/m0/s1 |
IUPAC Name | |
Common Name | 4-(4-Chlorophenyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-d]pyrimidine-2-thione |
Canonical SMILES (Daylight) | S=C1N[C@@H](c2ccc(cc2)Cl)C2=C(N1)c1ccccc1OC2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335683 |
ChemSpider ID | 2275407 |
ChEMBL ID | 1979565 |
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 | 3 days, 12:26:08 (hh:mm:ss) |
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