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)N5CCCC5)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)N5CCCC5)O)C
Molar mass	551.16793
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.78134
Number of basis functions	620
Zero Point Vibrational Energy	0.624146
InChI	InChI=1/C26H34ClN3O4S2/c1-15(24(32)30-12-4-5-13-30)19-10-11-26(3)14-20-22(16(2)21(26)23(19)31)28-25(35-20)29-36(33,34)18-8-6-17(27)7-9-18/h6-9,15-16,19,21,23,31H,4-5,10-14H2,1-3H3,(H,28,29)/t15-,16-,19+,21+,23-,26-/m0/s1/f/h29H
Number of occupied orbitals	146
Energy at 0K	-2720.983334
Input SMILES	C[C@H](C(=O)N1CCCC1)[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	620
Number of virtual orbitals	474
Standard InChI	InChI=1S/C26H34ClN3O4S2/c1-15(24(32)30-12-4-5-13-30)19-10-11-26(3)14-20-22(16(2)21(26)23(19)31)28-25(35-20)29-36(33,34)18-8-6-17(27)7-9-18/h6-9,15-16,19,21,23,31H,4-5,10-14H2,1-3H3,(H,28,29)/t15-,16-,19+,21+,23-,26-/m0/s1
Total Energy	-2720.95092
Entropy	3.387624D-04
Number of imaginary frequencies	0
Enthalpy	-2720.949976
Standard InChI Key	InChIKey=QUKVCORRKYQZQP-QXLMHGPXSA-N
Final Isomeric SMILES	C[C@@H]([C@H]1CC[C@@]2(C)Cc3sc(N[S](=O)(=O)[C]4[CH][CH][C](Cl)[CH][CH]4)nc3[C@@H](C)[C@@H]2[C@H]1O)C(=O)N5CCCC5
SMILES	C[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@]2([C@@H]([C@H]1O)[C@H](C)C1=C(C2)S[C](=N1)NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)Cl)C
Gibbs energy	-2721.050978
Thermal correction to Energy	0.65656
Thermal correction to Enthalpy	0.657504
Thermal correction to Gibbs energy	0.556502