| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1F)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCCc4c[nH]c5c4cc(cc5)OC |
| Molar mass | 493.26149 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.61044 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.639419 |
| InChI | InChI=1/C28H34FN4O3/c1-18-3-4-19(13-24(18)29)27(35)33-16-23(28(17-33)8-11-30-12-9-28)26(34)31-10-7-20-15-32-25-6-5-21(36-2)14-22(20)25/h3-6,13-15,23,32H,7-12,16-17,30H2,1-2H3,(H,31,34)/t23-/m0/s1/f/h31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1621.118614 |
| Input SMILES | COc1ccc2c(c1)c(CCNC(=O)[C@@H]1CN(CC31CC[NH2+]CC3)C(=O)c1ccc(c(c1)F)C)c[nH]2 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C28H34FN4O3/c1-18-3-4-19(13-24(18)29)27(35)33-16-23(28(17-33)8-11-30-12-9-28)26(34)31-10-7-20-15-32-25-6-5-21(36-2)14-22(20)25/h3-6,13-15,23,32H,7-12,16-17,30H2,1-2H3,(H,31,34)/t23-/m0/s1 |
| Total Energy | -1621.087275 |
| Entropy | 3.388529D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1621.086331 |
| Standard InChI Key | InChIKey=MUEVDLCBUGLELX-QHCPKHFHSA-N |
| Final Isomeric SMILES | COc1ccc2[nH]cc(CCNC(=O)[C@@H]3CN(CC34CC[NH2]CC4)C(=O)c5ccc(C)c(F)c5)c2c1 |
| SMILES | COc1ccc2c(c1)c(CCNC(=O)[C@@H]1CN(CC31CC[NH2]CC3)C(=O)c1ccc(c(c1)F)C)c[nH]2 |
| Gibbs energy | -1621.18736 |
| Thermal correction to Energy | 0.670758 |
| Thermal correction to Enthalpy | 0.671702 |
| Thermal correction to Gibbs energy | 0.570673 |
