| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2nc(cn2c1)COc3cccc(c3)C(=O)Nc4cc(ccc4N5CCCCC5)C(=O)N |
| Molar mass | 483.22704 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62514 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.574576 |
| InChI | InChI=1/C28H31N5O3/c1-19-8-11-26-30-22(17-33(26)16-19)18-36-23-7-5-6-21(14-23)28(35)31-24-15-20(27(29)34)9-10-25(24)32-12-3-2-4-13-32/h5-11,14-17,26,30H,2-4,12-13,18H2,1H3,(H2,29,34)(H,31,35)/t26-/m1/s1/f/h31H,29H2 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1573.49631 |
| Input SMILES | Cc1ccc2n(c1)cc(n2)COc1cccc(c1)C(=O)Nc1cc(ccc1N1CCCCC1)C(=O)N |
| Number of orbitals | 598 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H31N5O3/c1-19-8-11-26-30-22(17-33(26)16-19)18-36-23-7-5-6-21(14-23)28(35)31-24-15-20(27(29)34)9-10-25(24)32-12-3-2-4-13-32/h5-11,14-17,26,30H,2-4,12-13,18H2,1H3,(H2,29,34)(H,31,35)/t26-/m1/s1 |
| Total Energy | -1573.466539 |
| Entropy | 3.285494D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1573.465595 |
| Standard InChI Key | InChIKey=YDSUZIGQGVWJTF-AREMUKBSSA-N |
| Final Isomeric SMILES | CC1=CN2C=C(COc3cccc(c3)C(=O)Nc4cc(ccc4N5CCCCC5)C(N)=O)N[C@H]2C=C1 |
| SMILES | CC1=CN2[C@H](C=C1)NC(=C2)COc1cccc(c1)C(=O)Nc1cc(ccc1N1CCCCC1)C(=O)N |
| Gibbs energy | -1573.563552 |
| Thermal correction to Energy | 0.604346 |
| Thermal correction to Enthalpy | 0.605291 |
| Thermal correction to Gibbs energy | 0.507334 |
