| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c3c(c(n2)CN(C)C(=O)NC4CCCCC4)C[NH+](CC3)Cc5ccc(cc5)F |
| Molar mass | 490.29821 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.36393 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.677197 |
| InChI | InChI=1/C29H37FN5O/c1-21-8-14-25(15-9-21)35-28-16-17-34(18-22-10-12-23(30)13-11-22)19-26(28)27(32-35)20-33(2)29(36)31-24-6-4-3-5-7-24/h8-15,24,34H,3-7,16-20H2,1-2H3,(H,31,36)/f/h31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1565.432997 |
| Input SMILES | Cc1ccc(cc1)n1nc(c2c1CC[NH+](C2)Cc1ccc(cc1)F)CN(C(=O)NC1CCCCC1)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C29H37FN5O/c1-21-8-14-25(15-9-21)35-28-16-17-34(18-22-10-12-23(30)13-11-22)19-26(28)27(32-35)20-33(2)29(36)31-24-6-4-3-5-7-24/h8-15,24,34H,3-7,16-20H2,1-2H3,(H,31,36) |
| Total Energy | -1565.401473 |
| Entropy | 3.417910D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1565.400529 |
| Standard InChI Key | InChIKey=YMEDBSCUKCPHDK-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)N2[N][C](CN(C)C(=O)NC3CCCCC3)[C]4C[NH](CC[C]24)C[C]5[CH][CH][C](F)[CH][CH]5 |
| SMILES | O=C(N(C[C]1[N][N@@]([C]2[C]1C[NH](CC2)C[C]1[CH][CH][C]([CH][CH]1)F)[C]1[CH][CH][C]([CH][CH]1)C)C)NC1CCCCC1 |
| Gibbs energy | -1565.502434 |
| Thermal correction to Energy | 0.708721 |
| Thermal correction to Enthalpy | 0.709666 |
| Thermal correction to Gibbs energy | 0.60776 |
