Molecule Type | heteromolecule |
Residue Name (RNME) | 5NAT |
Formula | C24H29N7O2 |
IUPAC InChI Key | GQJPNHVEMONVEP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H31N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17-19,25,28H,3-6,9-12H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(=O)C1=C(C)[C@@H]2C=[N]=[C](=[N]=C2N(C1=O)C1CCCC1)NC1=[N]=C[C@H](C=C1)N1CCNCC1 |
Number of atoms | 62 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714622 |
ChEMBL ID | 189963 |
Clinial Phase (ChEMBL) | 2 |
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 | 0:10:01 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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