Molecule Type | heteromolecule |
Residue Name (RNME) | M2Z7 |
Formula | C12H14N2OS |
IUPAC InChI Key | YIMVQTWMNLKAPM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H14N2OS/c1-2-3-8-14-11(15)9-6-4-5-7-10(9)13-12(14)16/h4-7H,2-3,8H2,1H3,(H,13,16) |
IUPAC Name | 3-butyl-2-sulfanylidene-1H-quinazolin-4-one |
Common Name | 3-Butyl-2-mercapto-3H-quinazolin-4-one |
Canonical SMILES (Daylight) | CCCCn1c(=S)[nH]c2c(c1=O)cccc2 |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 165232 |
ChemSpider ID | 1267025 |
ChEMBL ID | 1411447 |
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 | 4:32:26 (hh:mm:ss) |
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