| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(n2c3c(nc2n1c4ccc(cc4)F)n(c(=O)n(c3=O)C[C@@H](C)CNc5ccccc5O)C)C |
| Molar mass | 490.21287 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92066 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.545086 |
| InChI | InChI=1/C26H31FN6O3/c1-15(13-28-20-7-5-6-8-21(20)34)14-31-24(35)22-23(30(4)26(31)36)29-25-32(16(2)17(3)33(22)25)19-11-9-18(27)10-12-19/h5-12,15,22-23,25,28-29,34H,13-14H2,1-4H3/t15-,22-,23+,25-/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1650.520222 |
| Input SMILES | C[C@H](Cn1c(=O)n(C)c2c(c1=O)n1c(n2)n(c(c1C)C)c1ccc(cc1)F)CNc1ccccc1O |
| Number of orbitals | 594 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C26H31FN6O3/c1-15(13-28-20-7-5-6-8-21(20)34)14-31-24(35)22-23(30(4)26(31)36)29-25-32(16(2)17(3)33(22)25)19-11-9-18(27)10-12-19/h5-12,15,22-23,25,28-29,34H,13-14H2,1-4H3/t15-,22-,23+,25-/m0/s1 |
| Total Energy | -1650.48915 |
| Entropy | 3.358712D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1650.488206 |
| Standard InChI Key | InChIKey=GRXCHKFVOWSBDO-LPVCTFIXSA-N |
| Final Isomeric SMILES | C[C@@H](CNc1ccccc1O)CN2C(=O)[C@@H]3[C@H](N[C@@H]4N3C(=C(C)N4c5ccc(F)cc5)C)N(C)C2=O |
| SMILES | C[C@H](CN1C(=O)[C@@H]2[C@@H](N(C1=O)C)N[C@@H]1N2C(=C(N1c1ccc(cc1)F)C)C)CNc1ccccc1O |
| Gibbs energy | -1650.588346 |
| Thermal correction to Energy | 0.576158 |
| Thermal correction to Enthalpy | 0.577103 |
| Thermal correction to Gibbs energy | 0.476963 |
