Molecule Type | heteromolecule |
Residue Name (RNME) | 9NW4 |
Formula | C14H13ClN4S |
IUPAC InChI Key | MHRJETHBGZBUNN-VCHYOVAHSA-N |
IUPAC InChI | InChI=1S/C14H14ClN4S/c1-10(13-4-2-3-9-16-13)18-19-14(20)17-12-7-5-11(15)6-8-12/h2-3,5-9H,4H2,1H3,(H2,17,19,20)/b18-10+ |
IUPAC Name | |
Common Name | (2E)-N-(4-Chlorophenyl)-2-[1-(2-pyridinyl)ethylidene]hydrazinecarbothioamide |
Canonical SMILES (Daylight) | S=C(Nc1ccc(cc1)Cl)N/N=C(/[C]1=CC=CC=[N]=1)\C |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249433 |
ChemSpider ID | 26377030 |
ChEMBL ID | 1630580 |
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, 8:54:13 (hh:mm:ss) |
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