Molecule Type | heteromolecule |
Residue Name (RNME) | JW0E |
Formula | C17H19ClN6 |
IUPAC InChI Key | MHXUNCORFYIXAU-FOSCPWQOSA-N |
IUPAC InChI | InChI=1S/C17H23ClN6/c18-15-8-14(13-9-21-16-12(13)2-1-7-20-16)23-17(24-15)22-11-5-3-10(19)4-6-11/h1-2,9-12,22H,3-8H2,19H3,(H,20,21)/t10-,11+,12? |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C1N=C2NC=C([C@H]2C=C1)C1=[N]=[C](=[N]=C(C1)Cl)N[C@H]1CC[C@@H]([NH3])CC1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741502 |
ChEMBL ID | 1973720 |
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 | 2:28:24 (hh:mm:ss) |
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