Molecule Type | heteromolecule |
Residue Name (RNME) | RPTR |
Formula | C25H25N7 |
IUPAC InChI Key | LGTXBPKWLMSONF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C25H28N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,22-23,28H,14-15,26-27H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH2]=C(N)c1ccc(cc1)NCC1=[N]=C2[C@@H](N1C)C=CC(=C2)CN1[C@H]2C=CC=CC2=[N]=C1C |
Number of atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313606 |
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 | 0:10:22 (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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