Molecule Type | heteromolecule |
Residue Name (RNME) | TMOO |
Formula | C12H18N4S |
IUPAC InChI Key | ZIBHAWZAOBJNEG-NTEUORMPSA-N |
IUPAC InChI | InChI=1S/C12H18N4S/c1-3-4-8-13-12(17)16-14-9-11-7-5-6-10(2)15-11/h5-7,9H,3-4,8H2,1-2H3,(H2,13,16,17)/b14-9+ |
IUPAC Name | 1-butyl-3-[(6-methylpyridin-2-yl)methylideneamino]thiourea |
Common Name | (2E)-N-Butyl-2-[(6-methyl-2-pyridinyl)methylene]hydrazinecarbothioamide |
Canonical SMILES (Daylight) | CCCCNC(=S)N/N=C/[C]1=CC=CC(=[N]=1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335295 |
ChemSpider ID | 7832764 |
ChEMBL ID | 1969562 |
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, 2:15:11 (hh:mm:ss) |
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