| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)N2C(=O)C[C@H](C2=O)NNc3nc(nc(n3)Nc4ccccc4)Nc5ccccc5 |
| Molar mass | 480.20222 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.43495 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.513355 |
| InChI | InChI=1/C26H24N8O2/c1-17-12-14-20(15-13-17)34-22(35)16-21(23(34)36)32-33-26-30-24(27-18-8-4-2-5-9-18)29-25(31-26)28-19-10-6-3-7-11-19/h2-15,21,32H,16H2,1H3,(H3,27,28,29,30,31,33)/t21-/m1/s1/f/h27-28,33H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1583.436042 |
| Input SMILES | Cc1ccc(cc1)N1C(=O)C[C@H](C1=O)NNc1nc(Nc2ccccc2)nc(n1)Nc1ccccc1 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C26H24N8O2/c1-17-12-14-20(15-13-17)34-22(35)16-21(23(34)36)32-33-26-30-24(27-18-8-4-2-5-9-18)29-25(31-26)28-19-10-6-3-7-11-19/h2-15,21,32H,16H2,1H3,(H3,27,28,29,30,31,33)/t21-/m1/s1 |
| Total Energy | -1583.407282 |
| Entropy | 3.288881D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1583.406337 |
| Standard InChI Key | InChIKey=YPMPTJCCZTZQLQ-OAQYLSRUSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)N2C(=O)C[C@@H](NNc3nc(Nc4ccccc4)nc(Nc5ccccc5)n3)C2=O |
| SMILES | Cc1ccc(cc1)N1C(=O)C[C@H](C1=O)NNc1nc(Nc2ccccc2)nc(n1)Nc1ccccc1 |
| Gibbs energy | -1583.504395 |
| Thermal correction to Energy | 0.542115 |
| Thermal correction to Enthalpy | 0.54306 |
| Thermal correction to Gibbs energy | 0.445002 |
