| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)[nH]c(n2)[C@@H](C)NC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)c5ccc(c(c5F)F)C |
| Molar mass | 496.25241 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.48774 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.612838 |
| InChI | InChI=1/C27H34F2N5O2/c1-15-4-7-20-21(12-15)33-24(32-20)17(3)31-25(35)19-13-34(14-27(19)8-10-30-11-9-27)26(36)18-6-5-16(2)22(28)23(18)29/h4-7,12,17,19,24,32-33H,8-11,13-14,30H2,1-3H3,(H,31,35)/t17-,19+,24+/m1/s1/f/h31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1661.174699 |
| Input SMILES | Cc1ccc2c(c1)[nH]c(n2)[C@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1F)F)C)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H34F2N5O2/c1-15-4-7-20-21(12-15)33-24(32-20)17(3)31-25(35)19-13-34(14-27(19)8-10-30-11-9-27)26(36)18-6-5-16(2)22(28)23(18)29/h4-7,12,17,19,24,32-33H,8-11,13-14,30H2,1-3H3,(H,31,35)/t17-,19+,24+/m1/s1 |
| Total Energy | -1661.143651 |
| Entropy | 3.235687D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1661.142706 |
| Standard InChI Key | InChIKey=BYMMYPWAIVFSLT-VUMVONDWSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)[C@@H]1CN(CC12CC[NH2]CC2)C(=O)c3ccc(C)c(F)c3F)[C@H]4Nc5ccc(C)cc5N4 |
| SMILES | Cc1ccc2c(c1)N[C@H](N2)[C@H](NC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccc(c(c1F)F)C)C |
| Gibbs energy | -1661.239178 |
| Thermal correction to Energy | 0.643886 |
| Thermal correction to Enthalpy | 0.644831 |
| Thermal correction to Gibbs energy | 0.548359 |
