| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(n(n1)c3[nH]c4ccccc4n3)NC(=O)C[C@H]2c5ccc(c(c5)OC)OCC(=O)N |
| Molar mass | 446.17025 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0246 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.467723 |
| InChI | InChI=1/C23H22N6O4/c1-12-21-14(13-7-8-17(18(9-13)32-2)33-11-19(24)30)10-20(31)27-22(21)29(28-12)23-25-15-5-3-4-6-16(15)26-23/h3-9,14H,10-11H2,1-2H3,(H2,24,30)(H,25,26)(H,27,31)/t14-/m0/s1/f/h25,27H,24H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1509.48417 |
| Input SMILES | COc1cc(ccc1OCC(=O)N)[C@@H]1CC(=O)Nc2c1c(C)nn2c1nc2c([nH]1)cccc2 |
| Number of orbitals | 539 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C23H22N6O4/c1-12-21-14(13-7-8-17(18(9-13)32-2)33-11-19(24)30)10-20(31)27-22(21)29(28-12)23-25-15-5-3-4-6-16(15)26-23/h3-9,14H,10-11H2,1-2H3,(H2,24,30)(H,25,26)(H,27,31)/t14-/m0/s1 |
| Total Energy | -1509.456934 |
| Entropy | 3.029582D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1509.45599 |
| Standard InChI Key | InChIKey=IAWSLCQENRFFDL-AWEZNQCLSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OCC(N)=O)[C@@H]2CC(=O)N[C]3[C]2[C](C)[N]N3[C]4[N][C]5[CH][CH][CH][CH][C]5N4 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC[C]([NH2])=O)[C@@H]1CC(=O)N[C]2[C]1[C]([N][N@]2[C]1[N][C]2[C]([CH][CH][CH][CH]2)N1)C |
| Gibbs energy | -1509.546317 |
| Thermal correction to Energy | 0.494959 |
| Thermal correction to Enthalpy | 0.495903 |
| Thermal correction to Gibbs energy | 0.405575 |
