CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191155 (2533446)

Formula C₂₆H₂₂N₂O₇

MW 474.47

InChIKey WUMKPFGSXLIWCG-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 5.129

PSA 127.21

MR 127.672

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.32428

PM7_Total_Energy_ev -5928.96101

PM7_Electronic_Energy_ev -50210.07165

PM7_Dipole_Debye 3.0836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 472.41

PM7_COSMO_Volue_cubic_ang 541.68

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 3.210260334711295

OPENEYE_Name 2-[[1-ethoxy-4-hydroxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid

SMILES c1ccc(cc1)Oc2ccc(cc2)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OCC

Canonical_SMILES CCOc1nc(C(=O)NCC(=O)O)c(c2c1cc(cc2)Oc1ccc(cc1)Oc1ccccc1)O

InChI 1/C26H22N2O7/c1-2-33-26-21-14-19(12-13-20(21)24(31)23(28-26)25(32)27-15-22(29)30)35-18-10-8-17(9-11-18)34-16-6-4-3-5-7-16/h3-14,31H,2,15H2,1H3,(H,27,32)(H,29,30)/f/h27,29H

InChI_3D 1S/C26H22N2O7/c1-2-33-26-21-14-19(12-13-20(21)24(31)23(28-26)25(32)27-15-22(29)30)35-18-10-8-17(9-11-18)34-16-6-4-3-5-7-16/h3-14,31H,2,15H2,1H3,(H,27,32)(H,29,30)

AuxInfo 1/1/N:24,26,1,2,3,5,6,8,9,10,11,7,4,12,25,15,16,17,18,13,14,23,20,19,22,21,28,27,30,32,31,29,35,33,34/E:(4,5)(6,7)(8,9)(10,11)(29,30)/F:24,26,1,2,3,5,6,8,9,10,11,7,4,12,25,15,16,17,18,13,14,23,20,19,22,21,28,27,32,30,31,29,35,33,34/E:(4,5)(6,7)(8,9)(10,11)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;;s4;s12d13;d5s6;s8d9;s10d11;s7d12;s13;d19;s14;s20;;;s23;s24;s20d21;s22s25;d22;d23;s19;s23;s15s16;s17s18;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s26;s26;s28;s31;s32;/rC:-4.9719,-4.6464,0;-4.1059,-4.1464,0;-5.8409,-4.1515,0;.8707,-.4993,0;-4.1089,-3.1412,0;-5.8439,-3.1463,0;;-3.2524,-.8835,0;-4.1244,.6165,0;-2.3834,-.3783,0;-3.2553,1.1217,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;-4.9779,-2.6361,0;-4.1185,-.3835,0;-2.3804,.6268,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3437,-.5122,0;6.9389,-1.0267,0;4.3504,3.5074,0;6.0757,-.5219,0;3.4829,3.01,0;3.4848,1.0014,0;5.2125,-.017,0;4.3381,-1.5121,0;6.9333,-2.0267,0;2.5983,-1.5053,0;7.8078,-.5316,0;-4.9831,-.8861,0;-.8675,1.5063,0;2.6154,2.5125,0;-4.9704,-5.1464,0;-3.6725,-4.3957,0;-6.2728,-4.4034,0;.8712,-.9993,0;-3.6759,-2.8912,0;-6.2784,-2.8989,0;-.4326,-.2506,0;-3.2517,-1.3835,0;-4.5585,.8646,0;-1.9504,-.6283,0;-3.2583,1.6217,0;.8707,2.0185,0;4.5991,3.0737,0;4.1016,3.9412,0;4.7841,3.7562,0;5.8233,-.9535,0;6.3282,-.0903,0;3.2342,3.4437,0;3.7316,2.5762,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;

Duplicates CHEMBL5191155

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191155.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191155.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191155.sdf

Formula	C₂₆H₂₂N₂O₇
MW	474.47
InChIKey	WUMKPFGSXLIWCG-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	5.129
PSA	127.21
MR	127.672
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.32428
PM7_Total_Energy_ev	-5928.96101
PM7_Electronic_Energy_ev	-50210.07165
PM7_Dipole_Debye	3.0836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	472.41
PM7_COSMO_Volue_cubic_ang	541.68
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	3.210260334711295
OPENEYE_Name	2-[[1-ethoxy-4-hydroxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OCC
Canonical_SMILES	CCOc1nc(C(=O)NCC(=O)O)c(c2c1cc(cc2)Oc1ccc(cc1)Oc1ccccc1)O
InChI	1/C26H22N2O7/c1-2-33-26-21-14-19(12-13-20(21)24(31)23(28-26)25(32)27-15-22(29)30)35-18-10-8-17(9-11-18)34-16-6-4-3-5-7-16/h3-14,31H,2,15H2,1H3,(H,27,32)(H,29,30)/f/h27,29H
InChI_3D	1S/C26H22N2O7/c1-2-33-26-21-14-19(12-13-20(21)24(31)23(28-26)25(32)27-15-22(29)30)35-18-10-8-17(9-11-18)34-16-6-4-3-5-7-16/h3-14,31H,2,15H2,1H3,(H,27,32)(H,29,30)
AuxInfo	1/1/N:24,26,1,2,3,5,6,8,9,10,11,7,4,12,25,15,16,17,18,13,14,23,20,19,22,21,28,27,30,32,31,29,35,33,34/E:(4,5)(6,7)(8,9)(10,11)(29,30)/F:24,26,1,2,3,5,6,8,9,10,11,7,4,12,25,15,16,17,18,13,14,23,20,19,22,21,28,27,32,30,31,29,35,33,34/E:(4,5)(6,7)(8,9)(10,11)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;;s4;s12d13;d5s6;s8d9;s10d11;s7d12;s13;d19;s14;s20;;;s23;s24;s20d21;s22s25;d22;d23;s19;s23;s15s16;s17s18;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s26;s26;s28;s31;s32;/rC:-4.9719,-4.6464,0;-4.1059,-4.1464,0;-5.8409,-4.1515,0;.8707,-.4993,0;-4.1089,-3.1412,0;-5.8439,-3.1463,0;;-3.2524,-.8835,0;-4.1244,.6165,0;-2.3834,-.3783,0;-3.2553,1.1217,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;-4.9779,-2.6361,0;-4.1185,-.3835,0;-2.3804,.6268,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3437,-.5122,0;6.9389,-1.0267,0;4.3504,3.5074,0;6.0757,-.5219,0;3.4829,3.01,0;3.4848,1.0014,0;5.2125,-.017,0;4.3381,-1.5121,0;6.9333,-2.0267,0;2.5983,-1.5053,0;7.8078,-.5316,0;-4.9831,-.8861,0;-.8675,1.5063,0;2.6154,2.5125,0;-4.9704,-5.1464,0;-3.6725,-4.3957,0;-6.2728,-4.4034,0;.8712,-.9993,0;-3.6759,-2.8912,0;-6.2784,-2.8989,0;-.4326,-.2506,0;-3.2517,-1.3835,0;-4.5585,.8646,0;-1.9504,-.6283,0;-3.2583,1.6217,0;.8707,2.0185,0;4.5991,3.0737,0;4.1016,3.9412,0;4.7841,3.7562,0;5.8233,-.9535,0;6.3282,-.0903,0;3.2342,3.4437,0;3.7316,2.5762,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;
Duplicates	CHEMBL5191155
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191155.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191155.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191155.sdf