CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189133_t0 (2531178)

Formula C₂₆H₂₃FN₂O₉S

MW 558.54

InChIKey YQYGRJUZWUOPFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.58

logP 4.7612

PSA 147.7

MR 132.716

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.13188

PM7_Total_Energy_ev -7168.77945

PM7_Electronic_Energy_ev -69196.56261

PM7_Dipole_Debye 4.39053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 442.74

PM7_COSMO_Volue_cubic_ang 624.86

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.502840909090909

OPENEYE_Name [3-[2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethoxy]-4-methoxy-phenyl]-(3-fluorophenyl)methanone

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOCCOc3cc(ccc3OC)C(=O)c4cccc(c4)F

Canonical_SMILES COc1ccc(cc1OCCOCCOc1non(c1S(=O)(=O)c1ccccc1)O)C(=O)c1cccc(c1)F

InChI 1/C26H23FN2O9S/c1-34-22-11-10-19(24(30)18-6-5-7-20(27)16-18)17-23(22)36-14-12-35-13-15-37-25-26(29(31)38-28-25)39(32,33)21-8-3-2-4-9-21/h2-11,16-17H,12-15H2,1H3

InChI_3D 1S/C26H24FN2O9S/c1-34-22-11-10-19(24(30)18-6-5-7-20(27)16-18)17-23(22)36-14-12-35-13-15-37-25-26(29(31)38-28-25)39(32,33)21-8-3-2-4-9-21/h2-11,16-17,31H,12-15H2,1H3

AuxInfo 1/0/N:22,1,2,3,4,5,8,9,10,6,7,25,26,23,24,12,11,14,13,17,18,15,16,21,19,20,38,27,28,30,29,31,32,34,37,35,36,33,39/E:(3,4)(8,9)(32,33)/CRV:29.5,39.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s4;s2;d3;;;s6d11;s5d12;s7;s11d15;d8s12;d9s10;;s19;s13s14;;;;s23;s24;d19;d20;s28;d21;;;s27s28;s15s22;s16s23;s19s24;s25s26;s17;s18s20d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-4.1537,4.8598,0;-5.069,4.457,0;-7.8881,2.488,0;-7.9968,1.4939,0;-4.0473,5.8594,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-6.1627,2.3043,0;-5.7726,6.043,0;-6.9751,2.8962,0;-5.879,5.0435,0;-7.1843,.902,0;-6.2632,1.3042,0;-4.8562,6.4561,0;2.1751,-1.6195,0;;1.0015,0,0;-6.7925,4.6366,0;-8.2084,-.4949,0;-5.5608,-.2791,0;-1.5832,-.7024,0;-4.5664,-.3849,0;-2.5776,-.5966,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-7.6016,5.2243,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-7.2931,-.0921,0;-5.4549,.7153,0;-.5888,-.8082,0;-3.572,-.4907,0;-4.7504,7.4504,0;1.5883,-.8097,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-3.75,4.5648,0;-5.1219,3.9598,0;-8.2922,2.7824,0;-8.4541,1.2918,0;-3.5897,6.0608,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-5.7063,2.5084,0;-6.1776,6.3363,0;-8.4098,-.0373,0;-8.007,-.9526,0;-8.666,-.6964,0;-6.058,-.2262,0;-5.6137,-.7763,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-4.6193,-.8821,0;-4.5135,.1123,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;

Duplicates CHEMBL5189133_t0;CHEMBL5189133_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189133_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189133_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189133_t0.sdf

Formula	C₂₆H₂₃FN₂O₉S
MW	558.54
InChIKey	YQYGRJUZWUOPFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.58
logP	4.7612
PSA	147.7
MR	132.716
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.13188
PM7_Total_Energy_ev	-7168.77945
PM7_Electronic_Energy_ev	-69196.56261
PM7_Dipole_Debye	4.39053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	442.74
PM7_COSMO_Volue_cubic_ang	624.86
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.502840909090909
OPENEYE_Name	[3-[2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethoxy]-4-methoxy-phenyl]-(3-fluorophenyl)methanone
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOCCOc3cc(ccc3OC)C(=O)c4cccc(c4)F
Canonical_SMILES	COc1ccc(cc1OCCOCCOc1non(c1S(=O)(=O)c1ccccc1)O)C(=O)c1cccc(c1)F
InChI	1/C26H23FN2O9S/c1-34-22-11-10-19(24(30)18-6-5-7-20(27)16-18)17-23(22)36-14-12-35-13-15-37-25-26(29(31)38-28-25)39(32,33)21-8-3-2-4-9-21/h2-11,16-17H,12-15H2,1H3
InChI_3D	1S/C26H24FN2O9S/c1-34-22-11-10-19(24(30)18-6-5-7-20(27)16-18)17-23(22)36-14-12-35-13-15-37-25-26(29(31)38-28-25)39(32,33)21-8-3-2-4-9-21/h2-11,16-17,31H,12-15H2,1H3
AuxInfo	1/0/N:22,1,2,3,4,5,8,9,10,6,7,25,26,23,24,12,11,14,13,17,18,15,16,21,19,20,38,27,28,30,29,31,32,34,37,35,36,33,39/E:(3,4)(8,9)(32,33)/CRV:29.5,39.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s4;s2;d3;;;s6d11;s5d12;s7;s11d15;d8s12;d9s10;;s19;s13s14;;;;s23;s24;d19;d20;s28;d21;;;s27s28;s15s22;s16s23;s19s24;s25s26;s17;s18s20d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-4.1537,4.8598,0;-5.069,4.457,0;-7.8881,2.488,0;-7.9968,1.4939,0;-4.0473,5.8594,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-6.1627,2.3043,0;-5.7726,6.043,0;-6.9751,2.8962,0;-5.879,5.0435,0;-7.1843,.902,0;-6.2632,1.3042,0;-4.8562,6.4561,0;2.1751,-1.6195,0;;1.0015,0,0;-6.7925,4.6366,0;-8.2084,-.4949,0;-5.5608,-.2791,0;-1.5832,-.7024,0;-4.5664,-.3849,0;-2.5776,-.5966,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-7.6016,5.2243,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-7.2931,-.0921,0;-5.4549,.7153,0;-.5888,-.8082,0;-3.572,-.4907,0;-4.7504,7.4504,0;1.5883,-.8097,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-3.75,4.5648,0;-5.1219,3.9598,0;-8.2922,2.7824,0;-8.4541,1.2918,0;-3.5897,6.0608,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-5.7063,2.5084,0;-6.1776,6.3363,0;-8.4098,-.0373,0;-8.007,-.9526,0;-8.666,-.6964,0;-6.058,-.2262,0;-5.6137,-.7763,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-4.6193,-.8821,0;-4.5135,.1123,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;
Duplicates	CHEMBL5189133_t0;CHEMBL5189133_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189133_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189133_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189133_t0.sdf