| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cnc5c(c4Cl)c(nn5C)C |
| Molar mass | 509.24318 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52882 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.636753 |
| InChI | InChI=1/C27H34ClN6O2/c1-16-6-5-7-19(17(16)2)12-31-25(35)21-14-34(15-27(21)8-10-29-11-9-27)26(36)20-13-30-24-22(23(20)28)18(3)32-33(24)4/h5-7,13,21H,8-12,14-15,29H2,1-4H3,(H,31,35)/t21-/m0/s1/f/h31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1977.335386 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cnc2c(c1Cl)c(C)nn2C)NCc1cccc(c1C)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C27H34ClN6O2/c1-16-6-5-7-19(17(16)2)12-31-25(35)21-14-34(15-27(21)8-10-29-11-9-27)26(36)20-13-30-24-22(23(20)28)18(3)32-33(24)4/h5-7,13,21H,8-12,14-15,29H2,1-4H3,(H,31,35)/t21-/m0/s1 |
| Total Energy | -1977.302917 |
| Entropy | 3.414489D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1977.301973 |
| Standard InChI Key | InChIKey=FJXOTTCDEVKDDH-NRFANRHFSA-N |
| Final Isomeric SMILES | Cn1nc(C)c2c(Cl)c(cnc12)C(=O)N3C[C@@H](C(=O)NCc4cccc(C)c4C)C5(CC[NH2]CC5)C3 |
| SMILES | O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1cnc2c(c1Cl)c(C)nn2C)NCc1cccc(c1C)C |
| Gibbs energy | -1977.403776 |
| Thermal correction to Energy | 0.669222 |
| Thermal correction to Enthalpy | 0.670166 |
| Thermal correction to Gibbs energy | 0.568363 |
