| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cccc(c1)Nc2nc(nc(n2)N)C[NH+]3CCN(CC3)c4cccc(c4)C(F)(F)F |
| Molar mass | 460.20727 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60746 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.506309 |
| InChI | InChI=1/C22H25F3N7O/c1-33-18-7-3-5-16(13-18)27-21-29-19(28-20(26)30-21)14-31-8-10-32(11-9-31)17-6-2-4-15(12-17)22(23,24)25/h2-7,12-13,31H,8-11,14H2,1H3,(H3,26,27,28,29,30)/f/h27H,26H2 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1601.336524 |
| Input SMILES | COc1cccc(c1)Nc1nc(C[NH+]2CCN(CC2)c2cccc(c2)C(F)(F)F)nc(n1)N |
| Number of orbitals | 545 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C22H25F3N7O/c1-33-18-7-3-5-16(13-18)27-21-29-19(28-20(26)30-21)14-31-8-10-32(11-9-31)17-6-2-4-15(12-17)22(23,24)25/h2-7,12-13,31H,8-11,14H2,1H3,(H3,26,27,28,29,30) |
| Total Energy | -1601.309105 |
| Entropy | 3.171256D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1601.30816 |
| Standard InChI Key | InChIKey=AURZFDIOFUGRLJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([CH]1)N[C]2[N][C](N)[N][C](C[NH]3CCN(CC3)[C]4[CH][CH][CH][C]([CH]4)C(F)(F)F)[N]2 |
| SMILES | CO[C]1[CH][CH][CH][C]([CH]1)[NH][C]1[N][C]([N][C]([N]1)[NH2])C[NH]1CC[N@](CC1)[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F |
| Gibbs energy | -1601.402711 |
| Thermal correction to Energy | 0.533728 |
| Thermal correction to Enthalpy | 0.534672 |
| Thermal correction to Gibbs energy | 0.440122 |
