Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCc1nc(c2c(c(sc2n1)C(=O)N(C)[C@H](C)c3ccc(cc3)S(=O)(=O)N)C)C |
Molar mass | 432.12898 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.07413 |
Number of basis functions | 491 |
Zero Point Vibrational Energy | 0.454935 |
InChI | InChI=1/C20H24N4O3S2/c1-6-16-22-12(3)17-11(2)18(28-19(17)23-16)20(25)24(5)13(4)14-7-9-15(10-8-14)29(21,26)27/h7-10,13H,6H2,1-5H3,(H2,21,26,27)/t13-/m1/s1/f/h21H2 |
Number of occupied orbitals | 114 |
Energy at 0K | -2008.245159 |
Input SMILES | CCc1nc(C)c2c(n1)sc(c2C)C(=O)N([C@@H](c1ccc(cc1)S(=O)(=O)N)C)C |
Number of orbitals | 491 |
Number of virtual orbitals | 377 |
Standard InChI | InChI=1S/C20H24N4O3S2/c1-6-16-22-12(3)17-11(2)18(28-19(17)23-16)20(25)24(5)13(4)14-7-9-15(10-8-14)29(21,26)27/h7-10,13H,6H2,1-5H3,(H2,21,26,27)/t13-/m1/s1 |
Total Energy | -2008.217366 |
Entropy | 3.051820D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2008.216422 |
Standard InChI Key | InChIKey=SLLCGFZBQFQKJW-CYBMUJFWSA-N |
Final Isomeric SMILES | CC[C]1[N][C](C)[C]2[C]([N]1)SC(=C2C)C(=O)N(C)[C@H](C)[C]3[CH][CH][C]([CH][CH]3)[S](N)(=O)=O |
SMILES | CC[C]1[N][C]2[C]([C]([N]1)C)[C](=C(S2)C(=O)N([C@@H]([C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)C)C)C |
Gibbs energy | -2008.307412 |
Thermal correction to Energy | 0.482728 |
Thermal correction to Enthalpy | 0.483673 |
Thermal correction to Gibbs energy | 0.392683 |