CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194312 (2536916)

Formula C₂₇H₂₄N₂O₆

MW 472.5

InChIKey HPJBTGOFDCYOOS-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 12

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 3.75

logP 4.9275

PSA 117.98

MR 130.609

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.47793

PM7_Total_Energy_ev -5784.04935

PM7_Electronic_Energy_ev -52463.09342

PM7_Dipole_Debye 3.62463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 445.27

PM7_COSMO_Volue_cubic_ang 567.76

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 3.162575300400534

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

SMILES c1ccc(cc1)Cc2cccc(c2)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OCC

Canonical_SMILES CCOc1nc(C(=O)NCC(=O)O)c(c2c1cc(cc2)Oc1cccc(c1)Cc1ccccc1)O

InChI 1/C27H24N2O6/c1-2-34-27-22-15-20(11-12-21(22)25(32)24(29-27)26(33)28-16-23(30)31)35-19-10-6-9-18(14-19)13-17-7-4-3-5-8-17/h3-12,14-15,32H,2,13,16H2,1H3,(H,28,33)(H,30,31)/f/h28,30H

InChI_3D 1S/C27H24N2O6/c1-2-34-27-22-15-20(11-12-21(22)25(32)24(29-27)26(33)28-16-23(30)31)35-19-10-6-9-18(14-19)13-17-7-4-3-5-8-17/h3-12,14-15,32H,2,13,16H2,1H3,(H,28,33)(H,30,31)

AuxInfo 1/1/N:24,27,1,2,3,4,6,7,8,9,10,5,25,12,11,26,15,16,18,17,13,14,23,20,19,22,21,29,28,31,33,32,30,35,34/E:(4,5)(7,8)(30,31)/F:24,27,1,2,3,4,6,7,8,9,10,5,25,12,11,26,15,16,18,17,13,14,23,20,19,22,21,29,28,33,31,32,30,35,34/E:(4,5)(7,8)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;;;s5;s11d13;d6s7;s8d12;s10d11;d9s12;s13;d19;s14;s20;;;s15s16;s23;s24;s20d21;s22s26;d22;d23;s19;s23;s17s18;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s32;s33;/rC:-3.2486,-4.1439,0;-4.1169,-3.6477,0;-2.3819,-3.6451,0;-4.1266,1.3665,0;.8707,-.4993,0;-4.1184,-2.6425,0;-2.3834,-2.6399,0;-4.1207,.3665,0;-3.2576,1.8717,0;;.8707,1.5185,0;-2.3856,.3717,0;1.7371,0,0;1.7414,1.0089,0;-3.2516,-2.1335,0;-3.2547,-.1335,0;0,1.0089,0;-2.3827,1.3768,0;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;-3.2532,-1.1335,0;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;-1.5181,1.8794,0;2.6154,2.5125,0;-3.2478,-4.6439,0;-4.5491,-3.899,0;-1.9488,-3.895,0;-4.5607,1.6146,0;.8712,-.9993,0;-4.5525,-2.3944,0;-1.95,-2.3905,0;-4.553,.1152,0;-3.2605,2.3717,0;-.4326,-.2506,0;.8707,2.0185,0;-1.9526,.1217,0;4.5991,3.0737,0;4.1016,3.9412,0;4.7841,3.7562,0;-3.7532,-1.1342,0;-2.7532,-1.1327,0;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 CHEMBL5194312

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194312.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194312.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194312.sdf

Formula	C₂₇H₂₄N₂O₆
MW	472.5
InChIKey	HPJBTGOFDCYOOS-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	12
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	3.75
logP	4.9275
PSA	117.98
MR	130.609
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.47793
PM7_Total_Energy_ev	-5784.04935
PM7_Electronic_Energy_ev	-52463.09342
PM7_Dipole_Debye	3.62463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	445.27
PM7_COSMO_Volue_cubic_ang	567.76
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	3.162575300400534
OPENEYE_Name	2-[[7-(3-benzylphenoxy)-1-ethoxy-4-hydroxy-isoquinoline-3-carbonyl]amino]acetic acid
SMILES	c1ccc(cc1)Cc2cccc(c2)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OCC
Canonical_SMILES	CCOc1nc(C(=O)NCC(=O)O)c(c2c1cc(cc2)Oc1cccc(c1)Cc1ccccc1)O
InChI	1/C27H24N2O6/c1-2-34-27-22-15-20(11-12-21(22)25(32)24(29-27)26(33)28-16-23(30)31)35-19-10-6-9-18(14-19)13-17-7-4-3-5-8-17/h3-12,14-15,32H,2,13,16H2,1H3,(H,28,33)(H,30,31)/f/h28,30H
InChI_3D	1S/C27H24N2O6/c1-2-34-27-22-15-20(11-12-21(22)25(32)24(29-27)26(33)28-16-23(30)31)35-19-10-6-9-18(14-19)13-17-7-4-3-5-8-17/h3-12,14-15,32H,2,13,16H2,1H3,(H,28,33)(H,30,31)
AuxInfo	1/1/N:24,27,1,2,3,4,6,7,8,9,10,5,25,12,11,26,15,16,18,17,13,14,23,20,19,22,21,29,28,31,33,32,30,35,34/E:(4,5)(7,8)(30,31)/F:24,27,1,2,3,4,6,7,8,9,10,5,25,12,11,26,15,16,18,17,13,14,23,20,19,22,21,29,28,33,31,32,30,35,34/E:(4,5)(7,8)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;;;s5;s11d13;d6s7;s8d12;s10d11;d9s12;s13;d19;s14;s20;;;s15s16;s23;s24;s20d21;s22s26;d22;d23;s19;s23;s17s18;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s32;s33;/rC:-3.2486,-4.1439,0;-4.1169,-3.6477,0;-2.3819,-3.6451,0;-4.1266,1.3665,0;.8707,-.4993,0;-4.1184,-2.6425,0;-2.3834,-2.6399,0;-4.1207,.3665,0;-3.2576,1.8717,0;;.8707,1.5185,0;-2.3856,.3717,0;1.7371,0,0;1.7414,1.0089,0;-3.2516,-2.1335,0;-3.2547,-.1335,0;0,1.0089,0;-2.3827,1.3768,0;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;-3.2532,-1.1335,0;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;-1.5181,1.8794,0;2.6154,2.5125,0;-3.2478,-4.6439,0;-4.5491,-3.899,0;-1.9488,-3.895,0;-4.5607,1.6146,0;.8712,-.9993,0;-4.5525,-2.3944,0;-1.95,-2.3905,0;-4.553,.1152,0;-3.2605,2.3717,0;-.4326,-.2506,0;.8707,2.0185,0;-1.9526,.1217,0;4.5991,3.0737,0;4.1016,3.9412,0;4.7841,3.7562,0;-3.7532,-1.1342,0;-2.7532,-1.1327,0;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	CHEMBL5194312
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194312.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194312.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194312.sdf