| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc(o4)c5ccc(cc5)F |
| Molar mass | 490.2506 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20881 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.626208 |
| InChI | InChI=1/C29H33FN3O3/c1-19-3-4-22(20(2)15-19)16-32-27(34)24-17-33(18-29(24)11-13-31-14-12-29)28(35)26-10-9-25(36-26)21-5-7-23(30)8-6-21/h3-10,15,24H,11-14,16-18,31H2,1-2H3,(H,32,34)/t24-/m1/s1/f/h32H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1603.971523 |
| Input SMILES | Fc1ccc(cc1)c1ccc(o1)C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1ccc(cc1C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C29H33FN3O3/c1-19-3-4-22(20(2)15-19)16-32-27(34)24-17-33(18-29(24)11-13-31-14-12-29)28(35)26-10-9-25(36-26)21-5-7-23(30)8-6-21/h3-10,15,24H,11-14,16-18,31H2,1-2H3,(H,32,34)/t24-/m1/s1 |
| Total Energy | -1603.940642 |
| Entropy | 3.377293D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1603.939698 |
| Standard InChI Key | InChIKey=UGDHMYWVJJLQLW-XMMPIXPASA-N |
| Final Isomeric SMILES | Cc1ccc(CNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)c4oc(cc4)c5ccc(F)cc5)c(C)c1 |
| SMILES | Fc1ccc(cc1)c1ccc(o1)C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NCc1ccc(cc1C)C |
| Gibbs energy | -1604.040392 |
| Thermal correction to Energy | 0.657089 |
| Thermal correction to Enthalpy | 0.658033 |
| Thermal correction to Gibbs energy | 0.55734 |
