| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@H](C)C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCc3cn4c(cccc4[nH+]3)C |
| Molar mass | 427.29473 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2578 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.649198 |
| InChI | InChI=1/C24H37N5O2/c1-4-6-17(2)23(31)28-15-20(24(16-28)9-11-25-12-10-24)22(30)26-13-19-14-29-18(3)7-5-8-21(29)27-19/h5,7-8,14,17,20,27H,4,6,9-13,15-16,25H2,1-3H3,(H,26,30)/t17-,20-/m0/s1/f/h26H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1351.305788 |
| Input SMILES | CCC[C@@H](C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1cn2c([nH+]1)cccc2C)C |
| Number of orbitals | 539 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C24H37N5O2/c1-4-6-17(2)23(31)28-15-20(24(16-28)9-11-25-12-10-24)22(30)26-13-19-14-29-18(3)7-5-8-21(29)27-19/h5,7-8,14,17,20,27H,4,6,9-13,15-16,25H2,1-3H3,(H,26,30)/t17-,20-/m0/s1 |
| Total Energy | -1351.277119 |
| Entropy | 3.097736D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1351.276175 |
| Standard InChI Key | InChIKey=JSTSVKHJIWLSAQ-PXNSSMCTSA-N |
| Final Isomeric SMILES | CCC[C@H](C)C(=O)N1C[C@@H](C(=O)NCC2=CN3[C]([CH][CH]C=C3C)N2)C4(CC[NH2]CC4)C1 |
| SMILES | CCC[C@@H](C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)NCC1=CN2[C]([CH][CH][CH]=C2C)N1)C |
| Gibbs energy | -1351.368534 |
| Thermal correction to Energy | 0.677866 |
| Thermal correction to Enthalpy | 0.67881 |
| Thermal correction to Gibbs energy | 0.586451 |
