| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)CCCOc4cn3ncnc(Oc2ccc(NC(=O)c1c(F)cccc1F)cc2F)c3c4C |
| Molar mass | 499.18312 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33534 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.501401 |
| InChI | InChI=1/C25H24F3N5O3/c1-15-21(35-11-5-10-32(2)3)13-33-23(15)25(29-14-30-33)36-20-9-8-16(12-19(20)28)31-24(34)22-17(26)6-4-7-18(22)27/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,31,34)/f/h31H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1755.254109 |
| Input SMILES | CN(CCCOc1cn2c(c1C)c(ncn2)Oc1ccc(cc1F)NC(=O)c1c(F)cccc1F)C |
| Number of orbitals | 588 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C25H24F3N5O3/c1-15-21(35-11-5-10-32(2)3)13-33-23(15)25(29-14-30-33)36-20-9-8-16(12-19(20)28)31-24(34)22-17(26)6-4-7-18(22)27/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,31,34) |
| Total Energy | -1755.222686 |
| Entropy | 3.444575D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1755.221742 |
| Standard InChI Key | InChIKey=FGBUUKMIHXTQQT-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[C]([CH]N2N=C[N][C](O[C]3[CH][CH][C]([CH][C]3F)NC(=O)[C]4[C](F)[CH][CH][CH][C]4F)[C]12)OCCCN(C)C |
| SMILES | CN(CCCO[C]1[CH][N]2[C]([C]1C)[C]([N][CH]=N2)O[C]1[CH][CH][C]([CH][C]1F)NC(=O)[C]1[C]([CH][CH][CH][C]1F)F)C |
| Gibbs energy | -1755.324442 |
| Thermal correction to Energy | 0.532824 |
| Thermal correction to Enthalpy | 0.533769 |
| Thermal correction to Gibbs energy | 0.431068 |
