Molecule Type | heteromolecule |
Residue Name (RNME) | KXBC |
Formula | C15H21N4O2S |
IUPAC InChI Key | SCKLOHXKPFHMHD-NSHDSACASA-N |
IUPAC InChI | InChI=1S/C15H21N4O2S/c1-3-19-9-11(7-14(19)20)8-18(2)10-13-16-15(17-21-13)12-5-4-6-22-12/h4-6,11,18H,3,7-10H2,1-2H3/t11-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCN1C[C@@H](CC1=O)C[NH](CC1=[N]=[C](=NO1)c1cccs1)C |
Number of atoms | 43 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1572465 |
ChEMBL ID | 1307064 |
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 | 1:38:37 (hh:mm:ss) |
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