CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198848_t0 (2541793)

Formula C₂₃H₂₂N₂O₈S

MW 486.5

InChIKey HXWGYFQESCKRMF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

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 4.11

logP 4.9041

PSA 142.38

MR 121.281

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.94411

PM7_Total_Energy_ev -6027.45196

PM7_Electronic_Energy_ev -52116.3961

PM7_Dipole_Debye 6.09012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 435.31

PM7_COSMO_Volue_cubic_ang 537.9

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.3165

PM7_Electronigativity_ev 5.3165

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.475368529447928

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

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

Canonical_SMILES On1onc(c1S(=O)(=O)c1ccccc1)OCCOc1ccc2c(c1)oc(=O)c(c2C)C(C)C

InChI 1/C23H22N2O8S/c1-14(2)20-15(3)18-10-9-16(13-19(18)32-23(20)26)30-11-12-31-21-22(25(27)33-24-21)34(28,29)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3

InChI_3D 1S/C23H23N2O8S/c1-14(2)20-15(3)18-10-9-16(13-19(18)32-23(20)26)30-11-12-31-21-22(25(27)33-24-21)34(28,29)17-7-5-4-6-8-17/h4-10,13-14,27H,11-12H2,1-3H3

AuxInfo 1/0/N:19,20,18,1,2,3,6,7,5,4,21,22,8,23,15,11,12,9,10,16,13,14,17,24,25,27,26,28,29,32,33,31,30,34/E:(1,2)(5,6)(7,8)(28,29)/CRV:25.5,34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s8d9;s5d8;d6s7;;s13;s9;d15;s16;s15;;;;s21;s16s19s20;d13;d14;s25;d17;;;s24s25;s10s17;s11s21;s13s22;s12s14d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/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;-4.1229,5.3073,0;-5.4454,5.8083,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-5.0347,4.8966,0;-.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;-3.9175,4.8514,0;-4.3283,5.7632,0;-3.667,5.5126,0;-4.9895,6.0137,0;-5.9013,5.603,0;-5.6507,6.2642,0;-2.6305,-1.0938,0;-2.5247,-.0994,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;-5.4906,4.6912,0;

Duplicates CHEMBL5198848_t0;CHEMBL5198848_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198848_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198848_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198848_t0.sdf

Formula	C₂₃H₂₂N₂O₈S
MW	486.5
InChIKey	HXWGYFQESCKRMF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
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	4.11
logP	4.9041
PSA	142.38
MR	121.281
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.94411
PM7_Total_Energy_ev	-6027.45196
PM7_Electronic_Energy_ev	-52116.3961
PM7_Dipole_Debye	6.09012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	435.31
PM7_COSMO_Volue_cubic_ang	537.9
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.3165
PM7_Electronigativity_ev	5.3165
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.475368529447928
OPENEYE_Name	7-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-3-isopropyl-4-methyl-chromen-2-one
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc4c(c3)oc(=O)c(c4C)C(C)C
Canonical_SMILES	On1onc(c1S(=O)(=O)c1ccccc1)OCCOc1ccc2c(c1)oc(=O)c(c2C)C(C)C
InChI	1/C23H22N2O8S/c1-14(2)20-15(3)18-10-9-16(13-19(18)32-23(20)26)30-11-12-31-21-22(25(27)33-24-21)34(28,29)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3
InChI_3D	1S/C23H23N2O8S/c1-14(2)20-15(3)18-10-9-16(13-19(18)32-23(20)26)30-11-12-31-21-22(25(27)33-24-21)34(28,29)17-7-5-4-6-8-17/h4-10,13-14,27H,11-12H2,1-3H3
AuxInfo	1/0/N:19,20,18,1,2,3,6,7,5,4,21,22,8,23,15,11,12,9,10,16,13,14,17,24,25,27,26,28,29,32,33,31,30,34/E:(1,2)(5,6)(7,8)(28,29)/CRV:25.5,34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s8d9;s5d8;d6s7;;s13;s9;d15;s16;s15;;;;s21;s16s19s20;d13;d14;s25;d17;;;s24s25;s10s17;s11s21;s13s22;s12s14d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/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;-4.1229,5.3073,0;-5.4454,5.8083,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-5.0347,4.8966,0;-.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;-3.9175,4.8514,0;-4.3283,5.7632,0;-3.667,5.5126,0;-4.9895,6.0137,0;-5.9013,5.603,0;-5.6507,6.2642,0;-2.6305,-1.0938,0;-2.5247,-.0994,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;-5.4906,4.6912,0;
Duplicates	CHEMBL5198848_t0;CHEMBL5198848_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198848_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198848_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198848_t0.sdf