Molecule Type | heteromolecule |
Residue Name (RNME) | O23L |
Formula | C13H15N3OS |
IUPAC InChI Key | PLKXVNVOKBBWCK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H16N3OS/c1-13(2)5-8-9(6-17-13)18-12-10(8)11-14-3-4-16(11)7-15-12/h7,10H,3-6H2,1-2H3 |
IUPAC Name | |
Common Name | 10,10-Dimethyl-2,3,10,11-tetrahydro-8H-imidazo[1,2-c]pyrano[4',3':4,5]thieno[3,2-e]pyrimidine |
Canonical SMILES (Daylight) | CC1(C)OCC2=C(C1)C1=[C](=[N]=CN3C1=NCC3)S2 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249325 |
ChemSpider ID | 572343 |
ChEMBL ID | 1623981 |
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 | 18:54:13 (hh:mm:ss) |
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