CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198369_t0 (2541292)

Formula C₂₂H₂₀N₂O₈S

MW 472.47

InChIKey LJRNNCYIPWTPFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.3431

PSA 142.38

MR 116.474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.70401

PM7_Total_Energy_ev -5877.58761

PM7_Electronic_Energy_ev -49651.77633

PM7_Dipole_Debye 5.81722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 420.72

PM7_COSMO_Volue_cubic_ang 517.59

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -5.328

PM7_Electronigativity_ev 5.328

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 3.4865615327929254

OPENEYE_Name 7-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-3-ethyl-4-methyl-chromen-2-one

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc4c(c3)oc(=O)c(c4C)CC

Canonical_SMILES CCc1c(=O)oc2c(c1C)ccc(c2)OCCOc1non(c1S(=O)(=O)c1ccccc1)O

InChI 1/C22H20N2O8S/c1-3-17-14(2)18-10-9-15(13-19(18)31-22(17)25)29-11-12-30-20-21(24(26)32-23-20)33(27,28)16-7-5-4-6-8-16/h4-10,13H,3,11-12H2,1-2H3

InChI_3D 1S/C22H21N2O8S/c1-3-17-14(2)18-10-9-15(13-19(18)31-22(17)25)29-11-12-30-20-21(24(26)32-23-20)33(27,28)16-7-5-4-6-8-16/h4-10,13,26H,3,11-12H2,1-2H3

AuxInfo 1/0/N:19,18,20,1,2,3,6,7,5,4,21,22,8,15,11,12,16,9,10,13,14,17,23,24,26,25,27,28,31,32,30,29,33/E:(5,6)(7,8)(27,28)/CRV:24.5,33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s8d9;s5d8;d6s7;;s13;s9;d15;s16;s15;;s16s19;;s21;d13;d14;s24;d17;;;s23s24;s10s17;s11s21;s13s22;s12s14d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-5.3838,1.4414,0;-4.9779,.5268,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-3.3829,1.2345,0;-4.8005,2.2537,0;-3.7988,2.1515,0;-3.9775,.4233,0;2.1751,-1.6195,0;;1.0015,0,0;-5.2107,3.1673,0;-4.624,3.9848,0;-3.6222,3.8825,0;-6.2057,3.2674,0;-5.4454,5.8083,0;-5.0347,4.8966,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-3.0376,4.6939,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-3.2071,2.9628,0;-3.572,-.4907,0;-.5888,-.8082,0;1.5883,-.8097,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-5.8812,1.4925,0;-5.2717,.1222,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-2.8855,1.1829,0;-6.1557,3.7649,0;-6.2558,2.77,0;-6.7032,3.3175,0;-4.9895,6.0137,0;-5.9013,5.603,0;-5.6507,6.2642,0;-4.5788,5.1019,0;-5.4906,4.6912,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;

Duplicates CHEMBL5198369_t0;CHEMBL5198369_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198369_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198369_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198369_t0.sdf

Formula	C₂₂H₂₀N₂O₈S
MW	472.47
InChIKey	LJRNNCYIPWTPFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.3431
PSA	142.38
MR	116.474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.70401
PM7_Total_Energy_ev	-5877.58761
PM7_Electronic_Energy_ev	-49651.77633
PM7_Dipole_Debye	5.81722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	420.72
PM7_COSMO_Volue_cubic_ang	517.59
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-5.328
PM7_Electronigativity_ev	5.328
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	3.4865615327929254
OPENEYE_Name	7-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-3-ethyl-4-methyl-chromen-2-one
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc4c(c3)oc(=O)c(c4C)CC
Canonical_SMILES	CCc1c(=O)oc2c(c1C)ccc(c2)OCCOc1non(c1S(=O)(=O)c1ccccc1)O
InChI	1/C22H20N2O8S/c1-3-17-14(2)18-10-9-15(13-19(18)31-22(17)25)29-11-12-30-20-21(24(26)32-23-20)33(27,28)16-7-5-4-6-8-16/h4-10,13H,3,11-12H2,1-2H3
InChI_3D	1S/C22H21N2O8S/c1-3-17-14(2)18-10-9-15(13-19(18)31-22(17)25)29-11-12-30-20-21(24(26)32-23-20)33(27,28)16-7-5-4-6-8-16/h4-10,13,26H,3,11-12H2,1-2H3
AuxInfo	1/0/N:19,18,20,1,2,3,6,7,5,4,21,22,8,15,11,12,16,9,10,13,14,17,23,24,26,25,27,28,31,32,30,29,33/E:(5,6)(7,8)(27,28)/CRV:24.5,33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s8d9;s5d8;d6s7;;s13;s9;d15;s16;s15;;s16s19;;s21;d13;d14;s24;d17;;;s23s24;s10s17;s11s21;s13s22;s12s14d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-5.3838,1.4414,0;-4.9779,.5268,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-3.3829,1.2345,0;-4.8005,2.2537,0;-3.7988,2.1515,0;-3.9775,.4233,0;2.1751,-1.6195,0;;1.0015,0,0;-5.2107,3.1673,0;-4.624,3.9848,0;-3.6222,3.8825,0;-6.2057,3.2674,0;-5.4454,5.8083,0;-5.0347,4.8966,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-3.0376,4.6939,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-3.2071,2.9628,0;-3.572,-.4907,0;-.5888,-.8082,0;1.5883,-.8097,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-5.8812,1.4925,0;-5.2717,.1222,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-2.8855,1.1829,0;-6.1557,3.7649,0;-6.2558,2.77,0;-6.7032,3.3175,0;-4.9895,6.0137,0;-5.9013,5.603,0;-5.6507,6.2642,0;-4.5788,5.1019,0;-5.4906,4.6912,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;
Duplicates	CHEMBL5198369_t0;CHEMBL5198369_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198369_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198369_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198369_t0.sdf