| 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)C(C)(C)C)Cl |
| Molar mass | 475.25883 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.00991 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.640907 |
| InChI | InChI=1/C24H36ClN6O2/c1-14-18-19(25)16(11-27-20(18)30(6)29-14)22(33)31-12-17(21(32)28-15(2)23(3,4)5)24(13-31)7-9-26-10-8-24/h11,15,17H,7-10,12-13,26H2,1-6H3,(H,28,32)/t15-,17-/m1/s1/f/h28H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1864.879691 |
| Input SMILES | O=C([C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cnc2c(c1Cl)c(C)nn2C)N[C@@H](C(C)(C)C)C |
| Number of orbitals | 571 |
| Number of virtual orbitals | 444 |
| Standard InChI | InChI=1S/C24H36ClN6O2/c1-14-18-19(25)16(11-27-20(18)30(6)29-14)22(33)31-12-17(21(32)28-15(2)23(3,4)5)24(13-31)7-9-26-10-8-24/h11,15,17H,7-10,12-13,26H2,1-6H3,(H,28,32)/t15-,17-/m1/s1 |
| Total Energy | -1864.848184 |
| Entropy | 3.297702D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1864.84724 |
| Standard InChI Key | InChIKey=XFKICENTFWFBBB-NVXWUHKLSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)[C]3[CH][N][C]4[C]([C]3Cl)C(=NN4C)C)C(C)(C)C |
| SMILES | O=[C]([NH][C@@H](C(C)(C)C)C)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][N][C]2[C]([C]1Cl)[C](=[N][N]2C)C |
| Gibbs energy | -1864.945561 |
| Thermal correction to Energy | 0.672413 |
| Thermal correction to Enthalpy | 0.673358 |
| Thermal correction to Gibbs energy | 0.575037 |
