retrievium

CCCCOc1ccc(cc1)N[C@H]2/C(=N/S(=O)(=O)c3ccc(cc3)NC(=O)C)/N=c4ccccc4=[NH+]2

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CCCCOc1ccc(cc1)N[C@H]2/C(=N/S(=O)(=O)c3ccc(cc3)NC(=O)C)/N=c4ccccc4=[NH+]2
Molar mass	506.1862
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	6.40115
Number of basis functions	600
Zero Point Vibrational Energy	0.553302
InChI	InChI=1/C26H28N5O4S/c1-3-4-17-35-21-13-9-20(10-14-21)28-25-26(30-24-8-6-5-7-23(24)29-25)31-36(33,34)22-15-11-19(12-16-22)27-18(2)32/h5-16,25,28-29H,3-4,17H2,1-2H3,(H,27,32)/t25-/m1/s1/f/h27H
Number of occupied orbitals	133
Energy at 0K	-1969.211004
Input SMILES	CCCCOc1ccc(cc1)N[C@@H]1[NH+]=c2ccccc2=N/C/1=N\S(=O)(=O)c1ccc(cc1)NC(=O)C
Number of orbitals	600
Number of virtual orbitals	467
Standard InChI	InChI=1S/C26H28N5O4S/c1-3-4-17-35-21-13-9-20(10-14-21)28-25-26(30-24-8-6-5-7-23(24)29-25)31-36(33,34)22-15-11-19(12-16-22)27-18(2)32/h5-16,25,28-29H,3-4,17H2,1-2H3,(H,27,32)/t25-/m1/s1
Total Energy	-1969.179066
Entropy	3.496562D-04
Number of imaginary frequencies	0
Enthalpy	-1969.178122
Standard InChI Key	InChIKey=XYYNPTQLHDQWDS-RUZDIDTESA-N
Final Isomeric SMILES	CCCCO[C]1[CH][CH][C]([CH][CH]1)N[C@@H]2N[C]3C=CC=CC3=NC2=N[S](=O)(=O)[C]4[CH][CH][C]([CH][CH]4)NC(C)=O
SMILES	CCCCO[C]1[CH][CH][C]([CH][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)NC(=O)C
Gibbs energy	-1969.282372
Thermal correction to Energy	0.58524
Thermal correction to Enthalpy	0.586184
Thermal correction to Gibbs energy	0.481934