retrievium

C[C@@H]1c2c(sc(n2)Nc3cccnc3)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)Nc3cccnc3)C[C@@]4([C@H]1[C@H]([C@@H](CC4)[C@H](C)C(=O)N(C)CC=C)O)C
Molar mass	454.24025
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.08202
Number of basis functions	552
Zero Point Vibrational Energy	0.605784
InChI	InChI=1/C25H34N4O2S/c1-6-12-29(5)23(31)15(2)18-9-10-25(4)13-19-21(16(3)20(25)22(18)30)28-24(32-19)27-17-8-7-11-26-14-17/h6-8,11,14-16,18,20,22,30H,1,9-10,12-13H2,2-5H3,(H,27,28)/t15-,16-,18-,20+,22-,25+/m0/s1/f/h27H
Number of occupied orbitals	122
Energy at 0K	-1730.91087
Input SMILES	C=CCN(C(=O)[C@H]([C@@H]1CC[C@]2([C@@H]([C@H]1O)[C@H](C)c1c(C2)sc(n1)Nc1cccnc1)C)C)C
Number of orbitals	552
Number of virtual orbitals	430
Standard InChI	InChI=1S/C25H34N4O2S/c1-6-12-29(5)23(31)15(2)18-9-10-25(4)13-19-21(16(3)20(25)22(18)30)28-24(32-19)27-17-8-7-11-26-14-17/h6-8,11,14-16,18,20,22,30H,1,9-10,12-13H2,2-5H3,(H,27,28)/t15-,16-,18-,20+,22-,25+/m0/s1
Total Energy	-1730.880825
Entropy	3.209123D-04
Number of imaginary frequencies	0
Enthalpy	-1730.879881
Standard InChI Key	InChIKey=XOPOJMZFSZNXLT-WOHOODEXSA-N
Final Isomeric SMILES	C[C@@H]([C@@H]1CC[C@]2(C)Cc3sc(N[C]4[CH][CH][CH][N][CH]4)nc3[C@@H](C)[C@@H]2[C@H]1O)C(=O)N(C)CC=C
SMILES	C=CCN(C(=O)[C@H]([C@@H]1CC[C@]2([C@@H]([C@H]1O)[C@H](C)c1c(C2)sc(n1)N[C]1[CH][CH][CH][N][CH]1)C)C)C
Gibbs energy	-1730.975561
Thermal correction to Energy	0.635828
Thermal correction to Enthalpy	0.636773
Thermal correction to Gibbs energy	0.541093