retrievium

CCCCOc1cccc(c1)N[C@H]2/C(=N/S(=O)(=O)c3ccc(cc3)C)/N=c4ccccc4=[NH+]2

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CCCCOc1cccc(c1)N[C@H]2/C(=N/S(=O)(=O)c3ccc(cc3)C)/N=c4ccccc4=[NH+]2
Molar mass	463.18039
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	6.30564
Number of basis functions	553
Zero Point Vibrational Energy	0.52348
InChI	InChI=1/C25H27N4O3S/c1-3-4-16-32-20-9-7-8-19(17-20)26-24-25(28-23-11-6-5-10-22(23)27-24)29-33(30,31)21-14-12-18(2)13-15-21/h5-15,17,24,26-27H,3-4,16H2,1-2H3/t24-/m1/s1
Number of occupied orbitals	122
Energy at 0K	-1801.462965
Input SMILES	CCCCOc1cccc(c1)N[C@@H]1[NH+]=c2ccccc2=N/C/1=N\S(=O)(=O)c1ccc(cc1)C
Number of orbitals	553
Number of virtual orbitals	431
Standard InChI	InChI=1S/C25H27N4O3S/c1-3-4-16-32-20-9-7-8-19(17-20)26-24-25(28-23-11-6-5-10-22(23)27-24)29-33(30,31)21-14-12-18(2)13-15-21/h5-15,17,24,26-27H,3-4,16H2,1-2H3/t24-/m1/s1
Total Energy	-1801.433876
Entropy	3.230220D-04
Number of imaginary frequencies	0
Enthalpy	-1801.432932
Standard InChI Key	InChIKey=HLOTVQLNHQYEBD-XMMPIXPASA-N
Final Isomeric SMILES	CCCCO[C]1[CH][CH][CH][C]([CH]1)N[C@@H]2N[C]3C=CC=CC3=NC2=N[S](=O)(=O)[C]4[CH][CH][C](C)[CH][CH]4
SMILES	CCCCO[C]1[CH][CH][CH][C]([CH]1)N[C@@H]1[NH][C]2[CH]=CC=CC2=N/C/1=N\S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C
Gibbs energy	-1801.529241
Thermal correction to Energy	0.552568
Thermal correction to Enthalpy	0.553513
Thermal correction to Gibbs energy	0.457204