| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1OC)OC)c2c3c(n[nH]2)OC(=C([C@@H]3c4c[nH]nc4c5ccc(cc5)F)C#N)N |
| Molar mass | 488.16083 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45019 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.470467 |
| InChI | InChI=1/C25H25FN6O4/c1-33-17-8-13(9-18(34-2)23(17)35-3)22-20-19(15(10-27)24(28)36-25(20)32-31-22)16-11-29-30-21(16)12-4-6-14(26)7-5-12/h4-9,11,19-20,22,25,31-32H,28H2,1-3H3,(H,29,30)/t19-,20-,22+,25-/m1/s1/f/h29H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1683.935054 |
| Input SMILES | N#CC1=C(N)Oc2c([C@H]1c1c[nH]nc1c1ccc(cc1)F)c([nH]n2)c1cc(OC)c(c(c1)OC)OC |
| Number of orbitals | 582 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C25H25FN6O4/c1-33-17-8-13(9-18(34-2)23(17)35-3)22-20-19(15(10-27)24(28)36-25(20)32-31-22)16-11-29-30-21(16)12-4-6-14(26)7-5-12/h4-9,11,19-20,22,25,31-32H,28H2,1-3H3,(H,29,30)/t19-,20-,22+,25-/m1/s1 |
| Total Energy | -1683.904982 |
| Entropy | 3.181083D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1683.904038 |
| Standard InChI Key | InChIKey=YQUGNYDFUYJBCF-ICQAOKEUSA-N |
| Final Isomeric SMILES | COc1cc(cc(OC)c1OC)[C@@H]2NN[C@@H]3OC(=C(C#N)[C@@H]([C@H]23)c4c[nH]nc4c5ccc(F)cc5)N |
| SMILES | N#CC1=C(N)O[C@@H]2[C@H]([C@H]1c1c[nH]nc1c1ccc(cc1)F)[C@@H](NN2)c1cc(OC)c(c(c1)OC)OC |
| Gibbs energy | -1683.998882 |
| Thermal correction to Energy | 0.500539 |
| Thermal correction to Enthalpy | 0.501483 |
| Thermal correction to Gibbs energy | 0.406638 |
