| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)NCCCc1c(c(n(n1)c2ccc(cc2)F)N)C#N)Oc3cccc(c3Cl)Cl |
| Molar mass | 475.09781 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.01101 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.425673 |
| InChI | InChI=1/C22H20Cl2FN5O2/c1-13(32-19-6-2-4-17(23)20(19)24)22(31)28-11-3-5-18-16(12-26)21(27)30(29-18)15-9-7-14(25)8-10-15/h2,4,6-10,13H,3,5,11,27H2,1H3,(H,28,31)/t13-/m1/s1/f/h28H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2284.685297 |
| Input SMILES | N#Cc1c(CCCNC(=O)[C@H](Oc2cccc(c2Cl)Cl)C)nn(c1N)c1ccc(cc1)F |
| Number of orbitals | 528 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C22H20Cl2FN5O2/c1-13(32-19-6-2-4-17(23)20(19)24)22(31)28-11-3-5-18-16(12-26)21(27)30(29-18)15-9-7-14(25)8-10-15/h2,4,6-10,13H,3,5,11,27H2,1H3,(H,28,31)/t13-/m1/s1 |
| Total Energy | -2284.65674 |
| Entropy | 3.241456D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2284.655796 |
| Standard InChI Key | InChIKey=FOJFEVMXMDJGTB-CYBMUJFWSA-N |
| Final Isomeric SMILES | C[C@@H](O[C]1[CH][CH][CH][C](Cl)[C]1Cl)C(=O)NCCC[C]2[N]N([C](N)[C]2C#N)[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | N#C[C]1[C]([N][N@@]([C]1N)[C]1[CH][CH][C]([CH][CH]1)F)CCC[NH][C](=O)[C@H](O[C]1[CH][CH][CH][C]([C]1Cl)Cl)C |
| Gibbs energy | -2284.75244 |
| Thermal correction to Energy | 0.45423 |
| Thermal correction to Enthalpy | 0.455174 |
| Thermal correction to Gibbs energy | 0.35853 |
