CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191021 (2533292)

Formula C₂₈H₂₆N₂O₆

MW 486.52

InChIKey MDLRBRQFDZEAAL-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 4.26

logP 5.2725

PSA 117.98

MR 135.299

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.20767

PM7_Total_Energy_ev -5933.7523

PM7_Electronic_Energy_ev -52502.71823

PM7_Dipole_Debye 3.3899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 483.91

PM7_COSMO_Volue_cubic_ang 567.55

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 3.1301793326228853

OPENEYE_Name 2-[[4-hydroxy-1-methoxy-7-[4-(1-methyl-1-phenyl-ethyl)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid

SMILES c1ccc(cc1)C(c2ccc(cc2)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC)(C)C

Canonical_SMILES COc1nc(C(=O)NCC(=O)O)c(c2c1cc(cc2)Oc1ccc(cc1)C(c1ccccc1)(C)C)O

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

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

AuxInfo 1/1/N:24,25,26,1,2,3,5,6,7,8,10,11,9,4,12,27,15,16,17,18,13,14,23,20,19,22,21,28,30,29,32,34,33,31,36,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(31,32)/F:24,25,26,1,2,3,5,6,7,8,10,11,9,4,12,27,15,16,17,18,13,14,23,20,19,22,21,28,30,29,34,32,33,31,36,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s4;s12d13;d5s6;s7d8;s10d11;s9d12;s13;d19;s14;s20;;;;;s23;s15s16s24s25;s20d21;s22s27;d22;d23;s19;s23;s17s18;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;s33;s34;/rC:-.8905,9.2771,0;-.0215,8.7822,0;-1.7565,8.777,0;.8707,-.4993,0;-.0186,7.777,0;-1.7536,7.7718,0;-.0074,4.0218,0;-1.7424,4.0167,0;;-.0045,3.0166,0;-1.7395,3.0115,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;-.8846,7.2667,0;-.8764,4.5167,0;-.8705,2.5063,0;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;.1206,5.5197,0;-1.8794,5.5138,0;3.4829,3.01,0;6.0757,-.5219,0;-.8794,5.5167,0;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;-.892,9.7771,0;.4104,9.0341,0;-2.1899,9.0264,0;.8712,-.9993,0;.4159,7.5295,0;-2.1866,7.5218,0;.4245,4.2737,0;-2.1758,4.266,0;-.4326,-.2506,0;.43,2.7692,0;-2.1725,2.7615,0;.8707,2.0185,0;.1191,6.0197,0;.1221,5.0197,0;.6206,5.5212,0;-1.8779,5.0138,0;-1.8809,6.0138,0;-2.3794,5.5123,0;3.7316,2.5762,0;3.2342,3.4437,0;3.9166,3.2587,0;5.8233,-.9535,0;6.3282,-.0903,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;

Duplicates CHEMBL5191021

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191021.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191021.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191021.sdf

Formula	C₂₈H₂₆N₂O₆
MW	486.52
InChIKey	MDLRBRQFDZEAAL-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	4.26
logP	5.2725
PSA	117.98
MR	135.299
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.20767
PM7_Total_Energy_ev	-5933.7523
PM7_Electronic_Energy_ev	-52502.71823
PM7_Dipole_Debye	3.3899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	483.91
PM7_COSMO_Volue_cubic_ang	567.55
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	3.1301793326228853
OPENEYE_Name	2-[[4-hydroxy-1-methoxy-7-[4-(1-methyl-1-phenyl-ethyl)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid
SMILES	c1ccc(cc1)C(c2ccc(cc2)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC)(C)C
Canonical_SMILES	COc1nc(C(=O)NCC(=O)O)c(c2c1cc(cc2)Oc1ccc(cc1)C(c1ccccc1)(C)C)O
InChI	1/C28H26N2O6/c1-28(2,17-7-5-4-6-8-17)18-9-11-19(12-10-18)36-20-13-14-21-22(15-20)27(35-3)30-24(25(21)33)26(34)29-16-23(31)32/h4-15,33H,16H2,1-3H3,(H,29,34)(H,31,32)/f/h29,31H
InChI_3D	1S/C28H26N2O6/c1-28(2,17-7-5-4-6-8-17)18-9-11-19(12-10-18)36-20-13-14-21-22(15-20)27(35-3)30-24(25(21)33)26(34)29-16-23(31)32/h4-15,33H,16H2,1-3H3,(H,29,34)(H,31,32)
AuxInfo	1/1/N:24,25,26,1,2,3,5,6,7,8,10,11,9,4,12,27,15,16,17,18,13,14,23,20,19,22,21,28,30,29,32,34,33,31,36,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(31,32)/F:24,25,26,1,2,3,5,6,7,8,10,11,9,4,12,27,15,16,17,18,13,14,23,20,19,22,21,28,30,29,34,32,33,31,36,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s4;s12d13;d5s6;s7d8;s10d11;s9d12;s13;d19;s14;s20;;;;;s23;s15s16s24s25;s20d21;s22s27;d22;d23;s19;s23;s17s18;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;s33;s34;/rC:-.8905,9.2771,0;-.0215,8.7822,0;-1.7565,8.777,0;.8707,-.4993,0;-.0186,7.777,0;-1.7536,7.7718,0;-.0074,4.0218,0;-1.7424,4.0167,0;;-.0045,3.0166,0;-1.7395,3.0115,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;-.8846,7.2667,0;-.8764,4.5167,0;-.8705,2.5063,0;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;.1206,5.5197,0;-1.8794,5.5138,0;3.4829,3.01,0;6.0757,-.5219,0;-.8794,5.5167,0;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;-.892,9.7771,0;.4104,9.0341,0;-2.1899,9.0264,0;.8712,-.9993,0;.4159,7.5295,0;-2.1866,7.5218,0;.4245,4.2737,0;-2.1758,4.266,0;-.4326,-.2506,0;.43,2.7692,0;-2.1725,2.7615,0;.8707,2.0185,0;.1191,6.0197,0;.1221,5.0197,0;.6206,5.5212,0;-1.8779,5.0138,0;-1.8809,6.0138,0;-2.3794,5.5123,0;3.7316,2.5762,0;3.2342,3.4437,0;3.9166,3.2587,0;5.8233,-.9535,0;6.3282,-.0903,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;
Duplicates	CHEMBL5191021
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191021.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191021.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191021.sdf