| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1[nH]c2ccccc2n1)NC(=O)NC[C@H]3CCN(C3)c4ccc(cc4)F |
| Molar mass | 381.19649 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.74325 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.463128 |
| InChI | InChI=1/C21H24FN5O/c1-14(20-25-18-4-2-3-5-19(18)26-20)24-21(28)23-12-15-10-11-27(13-15)17-8-6-16(22)7-9-17/h2-9,14-15H,10-13H2,1H3,(H,25,26)(H2,23,24,28)/t14-,15-/m1/s1/f/h23-25H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1255.329994 |
| Input SMILES | Fc1ccc(cc1)N1CC[C@@H](C1)CNC(=O)N[C@@H](c1nc2c([nH]1)cccc2)C |
| Number of orbitals | 468 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C21H24FN5O/c1-14(20-25-18-4-2-3-5-19(18)26-20)24-21(28)23-12-15-10-11-27(13-15)17-8-6-16(22)7-9-17/h2-9,14-15H,10-13H2,1H3,(H,25,26)(H2,23,24,28)/t14-,15-/m1/s1 |
| Total Energy | -1255.306354 |
| Entropy | 2.845581D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1255.305409 |
| Standard InChI Key | InChIKey=GOGBAGWIWJKMDZ-HUUCEWRRSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)NC[C@H]1CCN(C1)[C]2[CH][CH][C](F)[CH][CH]2)C3=N[C]4[CH][CH][CH][CH][C]4N3 |
| SMILES | O=C(N[C@@H](C1=[N][C]2[C]([CH][CH][CH][CH]2)N1)C)NC[C@H]1CC[N@](C1)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1255.39025 |
| Thermal correction to Energy | 0.486768 |
| Thermal correction to Enthalpy | 0.487713 |
| Thermal correction to Gibbs energy | 0.402872 |
