CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186156 (2527981)

Formula C₂₆H₂₂N₂O₆

MW 458.47

InChIKey KMJARBDPKVNCTM-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 5.0037

PSA 117.98

MR 126.592

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.97931

PM7_Total_Energy_ev -5634.12239

PM7_Electronic_Energy_ev -46889.64462

PM7_Dipole_Debye 3.22366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 466.08

PM7_COSMO_Volue_cubic_ang 519.81

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 3.1906059322033897

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

SMILES c1ccc(cc1)c2ccc(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)c1ccccc1)O

InChI 1/C26H22N2O6/c1-2-33-26-21-14-19(34-18-10-8-17(9-11-18)16-6-4-3-5-7-16)12-13-20(21)24(31)23(28-26)25(32)27-15-22(29)30/h3-14,31H,2,15H2,1H3,(H,27,32)(H,29,30)/f/h27,29H

InChI_3D 1S/C26H22N2O6/c1-2-33-26-21-14-19(34-18-10-8-17(9-11-18)16-6-4-3-5-7-16)12-13-20(21)24(31)23(28-26)25(32)27-15-22(29)30/h3-14,31H,2,15H2,1H3,(H,27,32)(H,29,30)

AuxInfo 1/1/N:24,26,1,2,3,5,6,7,8,10,11,9,4,12,25,15,16,17,18,13,14,23,20,19,22,21,28,27,30,32,31,29,34,33/E:(4,5)(6,7)(8,9)(10,11)(29,30)/F:24,26,1,2,3,5,6,7,8,10,11,9,4,12,25,15,16,17,18,13,14,23,20,19,22,21,28,27,32,30,31,29,34,33/E:(4,5)(6,7)(8,9)(10,11)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s4;s12d13;d5s6;s7d8s15;s10d11;s9d12;s13;d19;s14;s20;;;s23;s24;s20d21;s22s25;d22;d23;s19;s23;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:-6.7211,-1.8964,0;-5.8551,-2.3964,0;-6.727,-.8964,0;.8707,-.4993,0;-4.986,-1.8912,0;-5.858,-.3912,0;-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;-4.9831,-.8861,0;-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;-.8675,1.5063,0;2.6154,2.5125,0;-7.1534,-2.1477,0;-5.8543,-2.8964,0;-7.1611,-.6483,0;.8712,-.9993,0;-4.553,-2.1412,0;-5.8609,.1088,0;-3.2517,-1.3835,0;-4.5585,.8646,0;-.4326,-.2506,0;-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 CHEMBL5186156

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186156.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186156.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186156.sdf

Formula	C₂₆H₂₂N₂O₆
MW	458.47
InChIKey	KMJARBDPKVNCTM-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	5.0037
PSA	117.98
MR	126.592
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.97931
PM7_Total_Energy_ev	-5634.12239
PM7_Electronic_Energy_ev	-46889.64462
PM7_Dipole_Debye	3.22366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	466.08
PM7_COSMO_Volue_cubic_ang	519.81
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	3.1906059322033897
OPENEYE_Name	2-[[1-ethoxy-4-hydroxy-7-(4-phenylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
SMILES	c1ccc(cc1)c2ccc(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)c1ccccc1)O
InChI	1/C26H22N2O6/c1-2-33-26-21-14-19(34-18-10-8-17(9-11-18)16-6-4-3-5-7-16)12-13-20(21)24(31)23(28-26)25(32)27-15-22(29)30/h3-14,31H,2,15H2,1H3,(H,27,32)(H,29,30)/f/h27,29H
InChI_3D	1S/C26H22N2O6/c1-2-33-26-21-14-19(34-18-10-8-17(9-11-18)16-6-4-3-5-7-16)12-13-20(21)24(31)23(28-26)25(32)27-15-22(29)30/h3-14,31H,2,15H2,1H3,(H,27,32)(H,29,30)
AuxInfo	1/1/N:24,26,1,2,3,5,6,7,8,10,11,9,4,12,25,15,16,17,18,13,14,23,20,19,22,21,28,27,30,32,31,29,34,33/E:(4,5)(6,7)(8,9)(10,11)(29,30)/F:24,26,1,2,3,5,6,7,8,10,11,9,4,12,25,15,16,17,18,13,14,23,20,19,22,21,28,27,32,30,31,29,34,33/E:(4,5)(6,7)(8,9)(10,11)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s4;s12d13;d5s6;s7d8s15;s10d11;s9d12;s13;d19;s14;s20;;;s23;s24;s20d21;s22s25;d22;d23;s19;s23;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:-6.7211,-1.8964,0;-5.8551,-2.3964,0;-6.727,-.8964,0;.8707,-.4993,0;-4.986,-1.8912,0;-5.858,-.3912,0;-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;-4.9831,-.8861,0;-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;-.8675,1.5063,0;2.6154,2.5125,0;-7.1534,-2.1477,0;-5.8543,-2.8964,0;-7.1611,-.6483,0;.8712,-.9993,0;-4.553,-2.1412,0;-5.8609,.1088,0;-3.2517,-1.3835,0;-4.5585,.8646,0;-.4326,-.2506,0;-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	CHEMBL5186156
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186156.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186156.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186156.sdf