Molecule Type | heteromolecule |
Residue Name (RNME) | 66HS |
Formula | C17H19N6OS |
IUPAC InChI Key | VMCDTMZNYRXUBX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H20N6OS/c24-16(14-12-25-17(21-14)23-9-3-6-19-23)20-13-4-1-2-5-15(13)22-10-7-18-8-11-22/h1-6,9H,7-8,10-12,18H2,(H,20,24) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(C1=[N]=C(SC1)n1cccn1)Nc1ccccc1N1CC[NH2]CC1 |
Number of atoms | 44 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1748932 |
ChEMBL ID | 2381245 |
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 | 4:00:14 (hh:mm:ss) |
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