| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2nc(cn2c1)COc3ccc(cc3)C(=O)Nc4cc(ccc4N5CCCCC5)C(=O)N |
| Molar mass | 483.22704 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.86052 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.574649 |
| InChI | InChI=1/C28H31N5O3/c1-19-5-12-26-30-22(17-33(26)16-19)18-36-23-9-6-20(7-10-23)28(35)31-24-15-21(27(29)34)8-11-25(24)32-13-3-2-4-14-32/h5-12,15-17,26,30H,2-4,13-14,18H2,1H3,(H2,29,34)(H,31,35)/t26-/m1/s1/f/h31H,29H2 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1573.498357 |
| Input SMILES | Cc1ccc2n(c1)cc(n2)COc1ccc(cc1)C(=O)Nc1cc(ccc1N1CCCCC1)C(=O)N |
| Number of orbitals | 598 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H31N5O3/c1-19-5-12-26-30-22(17-33(26)16-19)18-36-23-9-6-20(7-10-23)28(35)31-24-15-21(27(29)34)8-11-25(24)32-13-3-2-4-14-32/h5-12,15-17,26,30H,2-4,13-14,18H2,1H3,(H2,29,34)(H,31,35)/t26-/m1/s1 |
| Total Energy | -1573.468585 |
| Entropy | 3.283012D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1573.467641 |
| Standard InChI Key | InChIKey=QPUFNHFCABYRDP-AREMUKBSSA-N |
| Final Isomeric SMILES | CC1=CN2C=C(COc3ccc(cc3)C(=O)Nc4cc(ccc4N5CCCCC5)C(N)=O)N[C@H]2C=C1 |
| SMILES | CC1=CN2[C@H](C=C1)NC(=C2)COc1ccc(cc1)C(=O)Nc1cc(ccc1N1CCCCC1)C(=O)N |
| Gibbs energy | -1573.565524 |
| Thermal correction to Energy | 0.604421 |
| Thermal correction to Enthalpy | 0.605366 |
| Thermal correction to Gibbs energy | 0.507482 |
