| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc(o4)c5ccccc5F)C |
| Molar mass | 490.2506 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14949 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.625835 |
| InChI | InChI=1/C29H33FN3O3/c1-19-13-20(2)15-21(14-19)16-32-27(34)23-17-33(18-29(23)9-11-31-12-10-29)28(35)26-8-7-25(36-26)22-5-3-4-6-24(22)30/h3-8,13-15,23H,9-12,16-18,31H2,1-2H3,(H,32,34)/t23-/m1/s1/f/h32H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1603.973929 |
| Input SMILES | O=C([C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(o1)c1ccccc1F)NCc1cc(C)cc(c1)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C29H33FN3O3/c1-19-13-20(2)15-21(14-19)16-32-27(34)23-17-33(18-29(23)9-11-31-12-10-29)28(35)26-8-7-25(36-26)22-5-3-4-6-24(22)30/h3-8,13-15,23H,9-12,16-18,31H2,1-2H3,(H,32,34)/t23-/m1/s1 |
| Total Energy | -1603.942757 |
| Entropy | 3.450813D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1603.941812 |
| Standard InChI Key | InChIKey=VHBGPUBOOGPPQD-HSZRJFAPSA-N |
| Final Isomeric SMILES | Cc1cc(C)cc(CNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)c4oc(cc4)c5ccccc5F)c1 |
| SMILES | O=C([C@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccc(o1)c1ccccc1F)NCc1cc(C)cc(c1)C |
| Gibbs energy | -1604.044698 |
| Thermal correction to Energy | 0.657008 |
| Thermal correction to Enthalpy | 0.657952 |
| Thermal correction to Gibbs energy | 0.555067 |
