| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(ncnc2sc1C(=O)NC34CC5CC(C3)CC(C5)C4)NCCCN6CCCC6=O |
| Molar mass | 467.2355 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84311 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.607357 |
| InChI | InChI=1/C25H33N5O2S/c1-15-20-22(26-5-3-7-30-6-2-4-19(30)31)27-14-28-24(20)33-21(15)23(32)29-25-11-16-8-17(12-25)10-18(9-16)13-25/h14,16-18H,2-13H2,1H3,(H,29,32)(H,26,27,28)/t16-,17+,18-,25-/f/h26,29H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1784.887336 |
| Input SMILES | O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NC12CC3CC(C2)CC(C1)C3 |
| Number of orbitals | 565 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C25H33N5O2S/c1-15-20-22(26-5-3-7-30-6-2-4-19(30)31)27-14-28-24(20)33-21(15)23(32)29-25-11-16-8-17(12-25)10-18(9-16)13-25/h14,16-18H,2-13H2,1H3,(H,29,32)(H,26,27,28)/t16-,17+,18-,25- |
| Total Energy | -1784.85962 |
| Entropy | 3.077880D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1784.858676 |
| Standard InChI Key | InChIKey=AZWHWKMIWVSETA-BLEMRMKPSA-N |
| Final Isomeric SMILES | CC1=C(S[C]2[N][CH][N][C](NCCCN3CCCC3=O)[C]12)C(=O)NC45CC6CC(CC(C6)C4)C5 |
| SMILES | O=C1CCCN1CCCN[C]1[N][CH][N][C]2[C]1[C](=C(S2)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C |
| Gibbs energy | -1784.950443 |
| Thermal correction to Energy | 0.635073 |
| Thermal correction to Enthalpy | 0.636018 |
| Thermal correction to Gibbs energy | 0.544251 |
