| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOCCn3c(=O)c(NCC1CCCO1)nc4cnc(c2ccc(OC)nc2)cc34 |
| Molar mass | 439.22195 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.97099 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.548856 |
| InChI | InChI=1/C23H29N5O4/c1-3-9-31-11-8-28-20-12-18(16-6-7-21(30-2)25-13-16)24-15-19(20)27-22(23(28)29)26-14-17-5-4-10-32-17/h6-7,12-13,15,17H,3-5,8-11,14H2,1-2H3,(H,26,27)/t17-/m1/s1/f/h26H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1459.026122 |
| Input SMILES | CCCOCCn1c2cc(ncc2nc(c1=O)NCC1CCCO1)c1ccc(nc1)OC |
| Number of orbitals | 538 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C23H29N5O4/c1-3-9-31-11-8-28-20-12-18(16-6-7-21(30-2)25-13-16)24-15-19(20)27-22(23(28)29)26-14-17-5-4-10-32-17/h6-7,12-13,15,17H,3-5,8-11,14H2,1-2H3,(H,26,27)/t17-/m1/s1 |
| Total Energy | -1458.997579 |
| Entropy | 3.162401D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1458.996635 |
| Standard InChI Key | InChIKey=WQNRPUZSDCBDJG-QGZVFWFLSA-N |
| Final Isomeric SMILES | CCCOCCN1[C]2[CH][C]([N][CH][C]2N=C(NC[C@H]3CCCO3)C1=O)[C]4[CH][CH][C]([N][CH]4)OC |
| SMILES | CCCOCCN1C(=O)C(=N[C]2[C]1[CH][C]([N][CH]2)[C]1[CH][CH][C]([N][CH]1)OC)NC[C@H]1CCCO1 |
| Gibbs energy | -1459.090922 |
| Thermal correction to Energy | 0.577398 |
| Thermal correction to Enthalpy | 0.578343 |
| Thermal correction to Gibbs energy | 0.484056 |
