CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191677_t0 (2534010)

Formula C₂₆H₂₄N₄O₉S

MW 568.56

InChIKey DMHYEEGXKRYRDP-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.22

logP 4.5379

PSA 172.09

MR 139.845

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.18771

PM7_Total_Energy_ev -7088.63957

PM7_Electronic_Energy_ev -62749.80834

PM7_Dipole_Debye 4.80496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 524.39

PM7_COSMO_Volue_cubic_ang 634.44

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 3.370897004364502

OPENEYE_Name 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-2-methoxy-~{N}-[(~{E})-(4-methoxyphenyl)methyleneamino]benzamide

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc(c(c3)OC)C(=O)NN=Cc4ccc(cc4)OC

Canonical_SMILES COc1cc(OCCOc2non(c2S(=O)(=O)c2ccccc2)O)ccc1C(=O)N/N=C/c1ccc(cc1)OC

InChI 1/C26H24N4O9S/c1-35-19-10-8-18(9-11-19)17-27-28-24(31)22-13-12-20(16-23(22)36-2)37-14-15-38-25-26(30(32)39-29-25)40(33,34)21-6-4-3-5-7-21/h3-13,16-17H,14-15H2,1-2H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H25N4O9S/c1-35-19-10-8-18(9-11-19)17-27-28-24(31)22-13-12-20(16-23(22)36-2)37-14-15-38-25-26(30(32)39-29-25)40(33,34)21-6-4-3-5-7-21/h3-13,16-17,32H,14-15H2,1-2H3,(H,28,31)/b27-17+

AuxInfo 1/1/N:23,24,1,2,3,10,11,4,5,7,8,9,6,25,26,12,21,13,15,16,18,14,17,22,19,20,28,30,27,29,32,31,33,34,36,37,38,39,35,40/E:(4,5)(6,7)(8,9)(10,11)(33,34)/F:m/E:m/CRV:30.5,40.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NO-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;d6;s2;d3;;s4d5;s6;s7d8;s9d12;s12d14;d10s11;;s19;s13;s14;;;;s25;d19;w21;d20;s22s28;s29;d22;;;s27s29;s15s23;s17s24;s16s25;s19s26;s18s20d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-7.273,-7.0723,0;-5.8662,-8.0878,0;-4.342,-3.0245,0;-7.8613,-7.8873,0;-6.4545,-8.9028,0;-3.7566,-2.2137,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-5.1606,-1.1941,0;-6.2784,-7.1766,0;-5.3417,-2.9196,0;-7.4551,-8.8067,0;-4.1608,-1.299,0;-5.756,-2.0038,0;2.1751,-1.6195,0;;1.0015,0,0;-5.6931,-6.3658,0;-5.927,-3.7304,0;-9.0352,-9.5161,0;-7.1574,-.9859,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-.3065,.9518,0;-6.1027,-5.4535,0;1.3133,.9518,0;-5.5174,-4.6427,0;2.2648,1.2595,0;-6.9218,-3.629,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-8.0403,-9.6176,0;-6.7506,-1.8994,0;-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;-7.4771,-6.6159,0;-5.3687,-8.1378,0;-4.1379,-3.481,0;-8.3586,-7.8351,0;-6.2484,-9.3583,0;-3.2594,-2.2659,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-5.3626,-.7367,0;-5.1957,-6.4165,0;-8.9845,-9.0187,0;-9.0859,-10.0135,0;-9.5326,-9.4654,0;-6.7007,-.7825,0;-7.6142,-1.1894,0;-7.3609,-.5292,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-5.02,-4.6934,0;

Duplicates CHEMBL5191677_t0;CHEMBL5191677_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191677_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191677_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191677_t0.sdf

Formula	C₂₆H₂₄N₄O₉S
MW	568.56
InChIKey	DMHYEEGXKRYRDP-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.22
logP	4.5379
PSA	172.09
MR	139.845
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.18771
PM7_Total_Energy_ev	-7088.63957
PM7_Electronic_Energy_ev	-62749.80834
PM7_Dipole_Debye	4.80496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	524.39
PM7_COSMO_Volue_cubic_ang	634.44
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	3.370897004364502
OPENEYE_Name	4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-2-methoxy-~{N}-[(~{E})-(4-methoxyphenyl)methyleneamino]benzamide
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc(c(c3)OC)C(=O)NN=Cc4ccc(cc4)OC
Canonical_SMILES	COc1cc(OCCOc2non(c2S(=O)(=O)c2ccccc2)O)ccc1C(=O)N/N=C/c1ccc(cc1)OC
InChI	1/C26H24N4O9S/c1-35-19-10-8-18(9-11-19)17-27-28-24(31)22-13-12-20(16-23(22)36-2)37-14-15-38-25-26(30(32)39-29-25)40(33,34)21-6-4-3-5-7-21/h3-13,16-17H,14-15H2,1-2H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H25N4O9S/c1-35-19-10-8-18(9-11-19)17-27-28-24(31)22-13-12-20(16-23(22)36-2)37-14-15-38-25-26(30(32)39-29-25)40(33,34)21-6-4-3-5-7-21/h3-13,16-17,32H,14-15H2,1-2H3,(H,28,31)/b27-17+
AuxInfo	1/1/N:23,24,1,2,3,10,11,4,5,7,8,9,6,25,26,12,21,13,15,16,18,14,17,22,19,20,28,30,27,29,32,31,33,34,36,37,38,39,35,40/E:(4,5)(6,7)(8,9)(10,11)(33,34)/F:m/E:m/CRV:30.5,40.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NO-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;d6;s2;d3;;s4d5;s6;s7d8;s9d12;s12d14;d10s11;;s19;s13;s14;;;;s25;d19;w21;d20;s22s28;s29;d22;;;s27s29;s15s23;s17s24;s16s25;s19s26;s18s20d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-7.273,-7.0723,0;-5.8662,-8.0878,0;-4.342,-3.0245,0;-7.8613,-7.8873,0;-6.4545,-8.9028,0;-3.7566,-2.2137,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-5.1606,-1.1941,0;-6.2784,-7.1766,0;-5.3417,-2.9196,0;-7.4551,-8.8067,0;-4.1608,-1.299,0;-5.756,-2.0038,0;2.1751,-1.6195,0;;1.0015,0,0;-5.6931,-6.3658,0;-5.927,-3.7304,0;-9.0352,-9.5161,0;-7.1574,-.9859,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-.3065,.9518,0;-6.1027,-5.4535,0;1.3133,.9518,0;-5.5174,-4.6427,0;2.2648,1.2595,0;-6.9218,-3.629,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-8.0403,-9.6176,0;-6.7506,-1.8994,0;-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;-7.4771,-6.6159,0;-5.3687,-8.1378,0;-4.1379,-3.481,0;-8.3586,-7.8351,0;-6.2484,-9.3583,0;-3.2594,-2.2659,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-5.3626,-.7367,0;-5.1957,-6.4165,0;-8.9845,-9.0187,0;-9.0859,-10.0135,0;-9.5326,-9.4654,0;-6.7007,-.7825,0;-7.6142,-1.1894,0;-7.3609,-.5292,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-5.02,-4.6934,0;
Duplicates	CHEMBL5191677_t0;CHEMBL5191677_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191677_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191677_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191677_t0.sdf