| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccnc(c1)[C@@H]2CC[C@H](C(=O)NC2)NC(=O)N3CCC(CC3)n4c5cccnc5[nH]c4=O |
| Molar mass | 449.21754 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4042 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.536698 |
| InChI | InChI=1/C23H27N7O3/c31-21-18(7-6-15(14-26-21)17-4-1-2-10-24-17)27-22(32)29-12-8-16(9-13-29)30-19-5-3-11-25-20(19)28-23(30)33/h1-5,10-11,15-16,18H,6-9,12-14H2,(H,26,31)(H,27,32)(H,25,28,33)/t15-,18-/m1/s1/f/h26-28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1491.98949 |
| Input SMILES | O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccn2)N[C@@H]1CC[C@H](CNC1=O)c1ccccn1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C23H27N7O3/c31-21-18(7-6-15(14-26-21)17-4-1-2-10-24-17)27-22(32)29-12-8-16(9-13-29)30-19-5-3-11-25-20(19)28-23(30)33/h1-5,10-11,15-16,18H,6-9,12-14H2,(H,26,31)(H,27,32)(H,25,28,33)/t15-,18-/m1/s1 |
| Total Energy | -1491.963264 |
| Entropy | 2.965353D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1491.96232 |
| Standard InChI Key | InChIKey=DFQNEGLXPXMOFS-CRAIPNDOSA-N |
| Final Isomeric SMILES | O=C1NC[C@@H](CC[C@H]1NC(=O)N2CC[C@H](CC2)N3[C]4[CH][CH][CH][N][C]4NC3=O)[C]5[CH][CH][CH][CH][N]5 |
| SMILES | O=C(N1CC[C@H](CC1)N1C(=O)N[C]2[C]1[CH][CH][CH][N]2)N[C@@H]1CC[C@H](CNC1=O)[C]1[CH][CH][CH][CH][N]1 |
| Gibbs energy | -1492.050732 |
| Thermal correction to Energy | 0.562924 |
| Thermal correction to Enthalpy | 0.563868 |
| Thermal correction to Gibbs energy | 0.475457 |
