| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cnc(c(=O)n1CC(=O)NCc2ccc([nH+]c2C)N)NCC(c3ccccc3)(F)F |
| Molar mass | 443.20071 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.07166 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.498075 |
| InChI | InChI=1/C22H25F2N6O2/c1-14-10-27-20(28-13-22(23,24)17-6-4-3-5-7-17)21(32)30(14)12-19(31)26-11-16-8-9-18(25)29-15(16)2/h3-10,29H,11-13,25H2,1-2H3,(H,26,31)(H,27,28)/f/h26,28H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1522.33933 |
| Input SMILES | O=C(Cn1c(C)cnc(c1=O)NCC(c1ccccc1)(F)F)NCc1ccc([nH+]c1C)N |
| Number of orbitals | 530 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C22H25F2N6O2/c1-14-10-27-20(28-13-22(23,24)17-6-4-3-5-7-17)21(32)30(14)12-19(31)26-11-16-8-9-18(25)29-15(16)2/h3-10,29H,11-13,25H2,1-2H3,(H,26,31)(H,27,28) |
| Total Energy | -1522.311843 |
| Entropy | 2.957605D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1522.310899 |
| Standard InChI Key | InChIKey=UVPVFAOPEHJBEC-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1N[C](N)[CH][CH][C]1CNC(=O)CN2C(=CN=C(NCC(F)(F)[C]3[CH][CH][CH][CH][CH]3)C2=O)C |
| SMILES | O=C(Cn1c(C)cnc(c1=O)NCC([C]1[CH][CH][CH][CH][CH]1)(F)F)NC[C]1[CH][CH][C]([NH][C]1C)[NH2] |
| Gibbs energy | -1522.39908 |
| Thermal correction to Energy | 0.525562 |
| Thermal correction to Enthalpy | 0.526506 |
| Thermal correction to Gibbs energy | 0.438325 |
