CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188839 (2530844)

Formula C₂₈H₂₆N₂O₆

MW 486.52

InChIKey ATARDLYEQPCOKZ-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 2

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 3.94

logP 5.1542

PSA 117.98

MR 135.734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.53772

PM7_Total_Energy_ev -5934.25982

PM7_Electronic_Energy_ev -53309.19054

PM7_Dipole_Debye 4.02416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 489.34

PM7_COSMO_Volue_cubic_ang 582.78

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 2.9756473072861667

OPENEYE_Name 2-[[7-(4-benzyl-2,6-dimethyl-phenoxy)-4-hydroxy-1-methoxy-isoquinoline-3-carbonyl]amino]acetic acid

SMILES c1ccc(cc1)Cc2cc(c(c(c2)C)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC)C

Canonical_SMILES COc1nc(C(=O)NCC(=O)O)c(c2c1cc(cc2)Oc1c(C)cc(cc1C)Cc1ccccc1)O

InChI 1/C28H26N2O6/c1-16-11-19(13-18-7-5-4-6-8-18)12-17(2)26(16)36-20-9-10-21-22(14-20)28(35-3)30-24(25(21)33)27(34)29-15-23(31)32/h4-12,14,33H,13,15H2,1-3H3,(H,29,34)(H,31,32)/f/h29,31H

InChI_3D 1S/C28H26N2O6/c1-16-11-19(13-18-7-5-4-6-8-18)12-17(2)26(16)36-20-9-10-21-22(14-20)28(35-3)30-24(25(21)33)27(34)29-15-23(31)32/h4-12,14,33H,13,15H2,1-3H3,(H,29,34)(H,31,32)

AuxInfo 1/1/N:24,25,26,1,2,3,5,6,7,4,9,10,27,8,28,15,16,13,14,17,11,12,23,20,18,19,22,21,30,29,32,34,33,31,36,35/E:(1,2)(5,6)(7,8)(11,12)(16,17)(31,32)/F:24,25,26,1,2,3,5,6,7,4,9,10,27,8,28,15,16,13,14,17,11,12,23,20,18,19,22,21,30,29,34,32,33,31,36,35/E:(1,2)(5,6)(7,8)(11,12)(16,17)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4;s8d11;d5s6;d9s10;s9;d10;s7d8;s11;d15s16;d18;s12;s20;;s15;s16;;s13s14;s23;s20d21;s22s28;d22;d23;s18;s23;s17s19;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s33;s34;/rC:-8.2363,-2.0259,0;-8.2422,-1.0259,0;-7.3702,-2.5259,0;.8707,-.4993,0;-7.3731,-.5207,0;-6.5012,-2.0207,0;;.8707,1.5185,0;-4.775,.9896,0;-3.9031,-.5104,0;1.7371,0,0;1.7414,1.0089,0;-6.4982,-1.0156,0;-4.7691,-.0104,0;-3.906,1.4948,0;-3.034,-.0052,0;0,1.0089,0;2.6039,-.5053,0;-3.0311,.9999,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3437,-.5122,0;6.9389,-1.0267,0;-3.9119,2.4947,0;-2.168,-.5052,0;3.4829,3.01,0;-5.6337,-.513,0;6.0757,-.5219,0;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;-1.5181,1.8794,0;2.6154,2.5125,0;-8.6686,-2.2772,0;-8.6763,-.7778,0;-7.3695,-3.0259,0;.8712,-.9993,0;-7.3761,-.0207,0;-6.0682,-2.2707,0;-.4326,-.2506,0;.8707,2.0185,0;-5.2091,1.2377,0;-3.9023,-1.0104,0;-4.4119,2.4918,0;-3.4119,2.4977,0;-3.9148,2.9947,0;-2.418,-.9382,0;-1.918,-.0722,0;-1.735,-.7552,0;3.7316,2.5762,0;3.2342,3.4437,0;3.9166,3.2587,0;-5.885,-.0807,0;-5.3824,-.9453,0;5.8233,-.9535,0;6.3282,-.0903,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;

Duplicates CHEMBL5188839

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188839.sdf

Formula	C₂₈H₂₆N₂O₆
MW	486.52
InChIKey	ATARDLYEQPCOKZ-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	2
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	3.94
logP	5.1542
PSA	117.98
MR	135.734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.53772
PM7_Total_Energy_ev	-5934.25982
PM7_Electronic_Energy_ev	-53309.19054
PM7_Dipole_Debye	4.02416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	489.34
PM7_COSMO_Volue_cubic_ang	582.78
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	2.9756473072861667
OPENEYE_Name	2-[[7-(4-benzyl-2,6-dimethyl-phenoxy)-4-hydroxy-1-methoxy-isoquinoline-3-carbonyl]amino]acetic acid
SMILES	c1ccc(cc1)Cc2cc(c(c(c2)C)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC)C
Canonical_SMILES	COc1nc(C(=O)NCC(=O)O)c(c2c1cc(cc2)Oc1c(C)cc(cc1C)Cc1ccccc1)O
InChI	1/C28H26N2O6/c1-16-11-19(13-18-7-5-4-6-8-18)12-17(2)26(16)36-20-9-10-21-22(14-20)28(35-3)30-24(25(21)33)27(34)29-15-23(31)32/h4-12,14,33H,13,15H2,1-3H3,(H,29,34)(H,31,32)/f/h29,31H
InChI_3D	1S/C28H26N2O6/c1-16-11-19(13-18-7-5-4-6-8-18)12-17(2)26(16)36-20-9-10-21-22(14-20)28(35-3)30-24(25(21)33)27(34)29-15-23(31)32/h4-12,14,33H,13,15H2,1-3H3,(H,29,34)(H,31,32)
AuxInfo	1/1/N:24,25,26,1,2,3,5,6,7,4,9,10,27,8,28,15,16,13,14,17,11,12,23,20,18,19,22,21,30,29,32,34,33,31,36,35/E:(1,2)(5,6)(7,8)(11,12)(16,17)(31,32)/F:24,25,26,1,2,3,5,6,7,4,9,10,27,8,28,15,16,13,14,17,11,12,23,20,18,19,22,21,30,29,34,32,33,31,36,35/E:(1,2)(5,6)(7,8)(11,12)(16,17)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4;s8d11;d5s6;d9s10;s9;d10;s7d8;s11;d15s16;d18;s12;s20;;s15;s16;;s13s14;s23;s20d21;s22s28;d22;d23;s18;s23;s17s19;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s33;s34;/rC:-8.2363,-2.0259,0;-8.2422,-1.0259,0;-7.3702,-2.5259,0;.8707,-.4993,0;-7.3731,-.5207,0;-6.5012,-2.0207,0;;.8707,1.5185,0;-4.775,.9896,0;-3.9031,-.5104,0;1.7371,0,0;1.7414,1.0089,0;-6.4982,-1.0156,0;-4.7691,-.0104,0;-3.906,1.4948,0;-3.034,-.0052,0;0,1.0089,0;2.6039,-.5053,0;-3.0311,.9999,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3437,-.5122,0;6.9389,-1.0267,0;-3.9119,2.4947,0;-2.168,-.5052,0;3.4829,3.01,0;-5.6337,-.513,0;6.0757,-.5219,0;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;-1.5181,1.8794,0;2.6154,2.5125,0;-8.6686,-2.2772,0;-8.6763,-.7778,0;-7.3695,-3.0259,0;.8712,-.9993,0;-7.3761,-.0207,0;-6.0682,-2.2707,0;-.4326,-.2506,0;.8707,2.0185,0;-5.2091,1.2377,0;-3.9023,-1.0104,0;-4.4119,2.4918,0;-3.4119,2.4977,0;-3.9148,2.9947,0;-2.418,-.9382,0;-1.918,-.0722,0;-1.735,-.7552,0;3.7316,2.5762,0;3.2342,3.4437,0;3.9166,3.2587,0;-5.885,-.0807,0;-5.3824,-.9453,0;5.8233,-.9535,0;6.3282,-.0903,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;
Duplicates	CHEMBL5188839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188839.sdf