| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1OC)OC)[C@@H]2C3=C(CCCC3=O)Nc4n2nc(n4)c5cccc(c5)O |
| Molar mass | 448.17467 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.77045 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.491662 |
| InChI | InChI=1/C24H24N4O5/c1-31-18-11-14(12-19(32-2)22(18)33-3)21-20-16(8-5-9-17(20)30)25-24-26-23(27-28(21)24)13-6-4-7-15(29)10-13/h4,6-7,10-12,21,29H,5,8-9H2,1-3H3,(H,25,26,27)/t21-/m1/s1/f/h25H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1514.395034 |
| Input SMILES | COc1cc(cc(c1OC)OC)[C@@H]1C2=C(CCCC2=O)Nc2n1nc(n2)c1cccc(c1)O |
| Number of orbitals | 543 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C24H24N4O5/c1-31-18-11-14(12-19(32-2)22(18)33-3)21-20-16(8-5-9-17(20)30)25-24-26-23(27-28(21)24)13-6-4-7-15(29)10-13/h4,6-7,10-12,21,29H,5,8-9H2,1-3H3,(H,25,26,27)/t21-/m1/s1 |
| Total Energy | -1514.367232 |
| Entropy | 3.019822D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1514.366287 |
| Standard InChI Key | InChIKey=CDOXIKNPTUTKOK-OAQYLSRUSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](OC)[C]1OC)[C@H]2N3[N][C]([N][C]3NC4=C2C(=O)CCC4)[C]5[CH][CH][CH][C](O)[CH]5 |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1OC)OC)[C@@H]1C2=C(CCCC2=O)N[C]2[N@@]1[N][C]([N]2)[C]1[CH][CH][CH][C]([CH]1)O |
| Gibbs energy | -1514.456323 |
| Thermal correction to Energy | 0.519464 |
| Thermal correction to Enthalpy | 0.520409 |
| Thermal correction to Gibbs energy | 0.430372 |
