| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)Cn2c(c(c(n2)C)[C@@H]3C=C(Nc4n3nnn4)c5ccc(cc5)O[C@H](C)C(=O)[O-])C |
| Molar mass | 484.20971 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19793 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.530679 |
| InChI | InChI=1/C26H26N7O3/c1-15-5-7-19(8-6-15)14-32-17(3)24(16(2)29-32)23-13-22(27-26-28-30-31-33(23)26)20-9-11-21(12-10-20)36-18(4)25(34)35/h5-13,18,23H,14H2,1-4H3,(H,27,28,31)/t18-,23+/m1/s1/f/h27H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1604.879672 |
| Input SMILES | Cc1ccc(cc1)Cn1nc(c(c1C)[C@@H]1C=C(Nc2n1nnn2)c1ccc(cc1)O[C@@H](C(=O)[O-])C)C |
| Number of orbitals | 592 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C26H26N7O3/c1-15-5-7-19(8-6-15)14-32-17(3)24(16(2)29-32)23-13-22(27-26-28-30-31-33(23)26)20-9-11-21(12-10-20)36-18(4)25(34)35/h5-13,18,23H,14H2,1-4H3,(H,27,28,31)/t18-,23+/m1/s1 |
| Total Energy | -1604.848698 |
| Entropy | 3.402281D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1604.847754 |
| Standard InChI Key | InChIKey=KQBYYZUTYAADPJ-JPYJTQIMSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CN2[N][C](C)[C]([C]2C)[C@@H]3C=C(N[C]4[N][N][N]N34)[C]5[CH][CH][C]([CH][CH]5)O[C@H](C)C([O])=O |
| SMILES | O=[C]([O])[C@H](O[C]1[CH][CH][C]([CH][CH]1)C1=C[C@H]([N@]2[C]([N][N][N]2)N1)[C]1[C]([N][N]([C]1C)C[C]1[CH][CH][C]([CH][CH]1)C)C)C |
| Gibbs energy | -1604.949193 |
| Thermal correction to Energy | 0.561652 |
| Thermal correction to Enthalpy | 0.562597 |
| Thermal correction to Gibbs energy | 0.461157 |
