| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc5cccc(NC(=O)Nc4ccc(c2ccc(OCCN1CCCC1=O)c3[nH]nc(N)c23)cc4)c5 |
| Molar mass | 484.22229 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.29017 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.561249 |
| InChI | InChI=1/C27H30N6O3/c1-17-4-2-5-20(16-17)30-27(35)29-19-9-7-18(8-10-19)21-11-12-22(25-24(21)26(28)32-31-25)36-15-14-33-13-3-6-23(33)34/h2,4-5,7-12,16,26,31-32H,3,6,13-15,28H2,1H3,(H2,29,30,35)/t26-/m1/s1/f/h29-30H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1589.509395 |
| Input SMILES | O=C(Nc1cccc(c1)C)Nc1ccc(cc1)c1ccc(c2c1c(N)n[nH]2)OCCN1CCCC1=O |
| Number of orbitals | 596 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C27H30N6O3/c1-17-4-2-5-20(16-17)30-27(35)29-19-9-7-18(8-10-19)21-11-12-22(25-24(21)26(28)32-31-25)36-15-14-33-13-3-6-23(33)34/h2,4-5,7-12,16,26,31-32H,3,6,13-15,28H2,1H3,(H2,29,30,35)/t26-/m1/s1 |
| Total Energy | -1589.478686 |
| Entropy | 3.403052D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1589.477742 |
| Standard InChI Key | InChIKey=FTKIIVUFWOOBJV-AREMUKBSSA-N |
| Final Isomeric SMILES | Cc1cccc(NC(=O)Nc2ccc(cc2)c3ccc(OCCN4CCCC4=O)c5NN[C@@H](N)c35)c1 |
| SMILES | O=C(Nc1cccc(c1)C)Nc1ccc(cc1)c1ccc(c2c1[C@H](N)NN2)OCCN1CCCC1=O |
| Gibbs energy | -1589.579204 |
| Thermal correction to Energy | 0.591957 |
| Thermal correction to Enthalpy | 0.592901 |
| Thermal correction to Gibbs energy | 0.491439 |
