| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2n1cc([nH+]2)CNC(=O)[C@H]3CN(CC34CC[NH2+]CC4)C(=O)c5cc(oc5C(F)(F)F)C |
| Molar mass | 505.23007 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.11221 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.588222 |
| InChI | InChI=1/C25H30F3N5O3/c1-15-4-3-5-20-31-17(12-33(15)20)11-30-22(34)19-13-32(14-24(19)6-8-29-9-7-24)23(35)18-10-16(2)36-21(18)25(26,27)28/h3-5,10,12,19,31H,6-9,11,13-14,29H2,1-2H3,(H,30,34)/t19-/m1/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1758.330487 |
| Input SMILES | Cc1cc(c(o1)C(F)(F)F)C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1[nH+]c2n(c1)c(C)ccc2 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C25H30F3N5O3/c1-15-4-3-5-20-31-17(12-33(15)20)11-30-22(34)19-13-32(14-24(19)6-8-29-9-7-24)23(35)18-10-16(2)36-21(18)25(26,27)28/h3-5,10,12,19,31H,6-9,11,13-14,29H2,1-2H3,(H,30,34)/t19-/m1/s1 |
| Total Energy | -1758.300041 |
| Entropy | 3.218078D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1758.299097 |
| Standard InChI Key | InChIKey=QXOBSZRONQDBAC-LJQANCHMSA-N |
| Final Isomeric SMILES | Cc1oc(c(c1)C(=O)N2C[C@H](C(=O)NCC3=CN4[C]([CH][CH]C=C4C)N3)C5(CC[NH2]CC5)C2)C(F)(F)F |
| SMILES | CC1=[CH][C](=C(O1)C(F)(F)F)C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NCC1=CN2[C]([CH][CH][CH]=C2C)N1 |
| Gibbs energy | -1758.395044 |
| Thermal correction to Energy | 0.618668 |
| Thermal correction to Enthalpy | 0.619612 |
| Thermal correction to Gibbs energy | 0.523665 |
