retrievium

C[C@@H]1c2c(sc(n2)NS(=O)(=O)c3ccc(cc3)Cl)C[C@]4([C@H]1[C@H]([C@H](CC4)[C@H](C)C(=O)N(C)CC#C)O)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@@H]1c2c(sc(n2)NS(=O)(=O)c3ccc(cc3)Cl)C[C@]4([C@H]1[C@H]([C@H](CC4)[C@H](C)C(=O)N(C)CC#C)O)C
Molar mass	549.15228
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.79467
Number of basis functions	616
Zero Point Vibrational Energy	0.595009
InChI	InChI=1/C26H32ClN3O4S2/c1-6-13-30(5)24(32)15(2)19-11-12-26(4)14-20-22(16(3)21(26)23(19)31)28-25(35-20)29-36(33,34)18-9-7-17(27)8-10-18/h1,7-10,15-16,19,21,23,31H,11-14H2,2-5H3,(H,28,29)/t15-,16-,19+,21+,23-,26-/m0/s1/f/h29H
Number of occupied orbitals	145
Energy at 0K	-2719.766766
Input SMILES	C[C@H](C(=O)N(CC#C)C)[C@H]1CC[C@@]2([C@@H]([C@H]1O)[C@H](C)c1c(C2)sc(n1)NS(=O)(=O)c1ccc(cc1)Cl)C
Number of orbitals	616
Number of virtual orbitals	471
Standard InChI	InChI=1S/C26H32ClN3O4S2/c1-6-13-30(5)24(32)15(2)19-11-12-26(4)14-20-22(16(3)21(26)23(19)31)28-25(35-20)29-36(33,34)18-9-7-17(27)8-10-18/h1,7-10,15-16,19,21,23,31H,11-14H2,2-5H3,(H,28,29)/t15-,16-,19+,21+,23-,26-/m0/s1
Total Energy	-2719.733152
Entropy	3.498977D-04
Number of imaginary frequencies	0
Enthalpy	-2719.732208
Standard InChI Key	InChIKey=DBRBRKARLCYSHR-QXLMHGPXSA-N
Final Isomeric SMILES	C[C@@H]([C@H]1CC[C@@]2(C)Cc3sc(N[S](=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O)C(=O)N(C)CC#C
SMILES	C[C@H](C(=O)N(CC#C)C)[C@H]1CC[C@@]2([C@@H]([C@H]1O)[C@H](C)c1c(C2)sc(n1)NS(=O)(=O)c1ccc(cc1)Cl)C
Gibbs energy	-2719.83653
Thermal correction to Energy	0.628623
Thermal correction to Enthalpy	0.629567
Thermal correction to Gibbs energy	0.525244