| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(n(n1)c3ccc4nnc(n4n3)C)NC(=O)C[C@H]2c5ccc(cc5)OCC(=O)N |
| Molar mass | 432.16584 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.26568 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.436175 |
| InChI | InChI=1/C21H20N8O3/c1-11-20-15(13-3-5-14(6-4-13)32-10-16(22)30)9-19(31)23-21(20)29(26-11)18-8-7-17-25-24-12(2)28(17)27-18/h3-8,15H,9-10H2,1-2H3,(H2,22,30)(H,23,31)/t15-/m0/s1/f/h23H,22H2 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1466.584743 |
| Input SMILES | O=C1C[C@@H](c2ccc(cc2)OCC(=O)N)c2c(N1)n(nc2C)c1ccc2n(n1)c(C)nn2 |
| Number of orbitals | 520 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C21H20N8O3/c1-11-20-15(13-3-5-14(6-4-13)32-10-16(22)30)9-19(31)23-21(20)29(26-11)18-8-7-17-25-24-12(2)28(17)27-18/h3-8,15H,9-10H2,1-2H3,(H2,22,30)(H,23,31)/t15-/m0/s1 |
| Total Energy | -1466.558487 |
| Entropy | 2.969210D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1466.557543 |
| Standard InChI Key | InChIKey=CYCDAILKRHUFPS-HNNXBMFYSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C]2[N]N3[C](C)[N][N][C]3C=C2)[C]4NC(=O)C[C@@H]([C]5[CH][CH][C]([CH][CH]5)OCC(N)=O)[C]14 |
| SMILES | O=C1N[C]2[C]([C]([N][N@]2[C]2[CH]=[CH][C]3[N][N][C]([N@]3[N]2)C)C)[C@@H](C1)[C]1[CH][CH][C]([CH][CH]1)OCC(=O)N |
| Gibbs energy | -1466.64607 |
| Thermal correction to Energy | 0.462431 |
| Thermal correction to Enthalpy | 0.463375 |
| Thermal correction to Gibbs energy | 0.374848 |
