Molecule Type | heteromolecule |
Residue Name (RNME) | 0KHB |
Formula | C16H19ClN4O2S |
IUPAC InChI Key | HUIDTNDWKGKPOK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H19ClN4O2S/c1-10(2)9-14-20-21-16(24-14)19-13(22)7-8-18-15(23)11-5-3-4-6-12(11)17/h3-6,10H,7-9H2,1-2H3,(H,18,23)(H,19,21,22) |
IUPAC Name | 2-chloro-N-[3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide |
Common Name | |
Canonical SMILES (Daylight) | CC(Cc1nnc(s1)NC(=O)CCNC(=O)c1ccccc1Cl)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1719487 |
ChEMBL ID | 1331365 |
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 | 2:28:04 (hh:mm:ss) |
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