| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(c(cnc2n(n1)C)C(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)N[C@@H](C)CCCC(C)(C)O)Cl |
| Molar mass | 519.28504 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.9163 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.707494 |
| InChI | InChI=1/C26H40ClN6O3/c1-16(7-6-8-25(3,4)36)30-23(34)19-14-33(15-26(19)9-11-28-12-10-26)24(35)18-13-29-22-20(21(18)27)17(2)31-32(22)5/h13,16,19,36H,6-12,14-15,28H2,1-5H3,(H,30,34)/t16-,19-/m0/s1/f/h30H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2017.74449 |
| Input SMILES | C[C@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cnc2c(c1Cl)c(C)nn2C)CCCC(O)(C)C |
| Number of orbitals | 624 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C26H40ClN6O3/c1-16(7-6-8-25(3,4)36)30-23(34)19-14-33(15-26(19)9-11-28-12-10-26)24(35)18-13-29-22-20(21(18)27)17(2)31-32(22)5/h13,16,19,36H,6-12,14-15,28H2,1-5H3,(H,30,34)/t16-,19-/m0/s1 |
| Total Energy | -2017.709517 |
| Entropy | 3.629146D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2017.708572 |
| Standard InChI Key | InChIKey=KEAOMGGBDJASJK-LPHOPBHVSA-N |
| Final Isomeric SMILES | C[C@@H](CCCC(C)(C)O)NC(=O)[C@@H]1CN(CC12CC[NH2]CC2)C(=O)c3cnc4n(C)nc(C)c4c3Cl |
| SMILES | C[C@H](NC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1cnc2c(c1Cl)c(C)nn2C)CCCC(O)(C)C |
| Gibbs energy | -2017.816775 |
| Thermal correction to Energy | 0.742467 |
| Thermal correction to Enthalpy | 0.743411 |
| Thermal correction to Gibbs energy | 0.635209 |
