CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193673 (2536191)

Formula C₂₆H₂₂N₂O₆

MW 458.47

InChIKey DFTJBCOEWZOUPK-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 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 3.35

logP 4.5374

PSA 117.98

MR 125.802

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.5601

PM7_Total_Energy_ev -5634.01045

PM7_Electronic_Energy_ev -47106.48521

PM7_Dipole_Debye 3.17527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 467.16

PM7_COSMO_Volue_cubic_ang 529.47

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 3.1396057910169266

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

SMILES c1ccc(cc1)Cc2ccc(cc2)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC

Canonical_SMILES COc1nc(C(=O)NCC(=O)O)c(c2c1cc(cc2)Oc1ccc(cc1)Cc1ccccc1)O

InChI 1/C26H22N2O6/c1-33-26-21-14-19(11-12-20(21)24(31)23(28-26)25(32)27-15-22(29)30)34-18-9-7-17(8-10-18)13-16-5-3-2-4-6-16/h2-12,14,31H,13,15H2,1H3,(H,27,32)(H,29,30)/f/h27,29H

InChI_3D 1S/C26H22N2O6/c1-33-26-21-14-19(11-12-20(21)24(31)23(28-26)25(32)27-15-22(29)30)34-18-9-7-17(8-10-18)13-16-5-3-2-4-6-16/h2-12,14,31H,13,15H2,1H3,(H,27,32)(H,29,30)

AuxInfo 1/1/N:24,1,2,3,5,6,7,8,10,11,9,4,25,12,26,15,16,17,18,13,14,23,20,19,22,21,28,27,30,32,31,29,34,33/E:(3,4)(5,6)(7,8)(9,10)(29,30)/F:24,1,2,3,5,6,7,8,10,11,9,4,25,12,26,15,16,17,18,13,14,23,20,19,22,21,28,27,32,30,31,29,34,33/E:(3,4)(5,6)(7,8)(9,10)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s4;s12d13;d5s6;s7d8;s10d11;s9d12;s13;d19;s14;s20;;;s15s16;s23;s20d21;s22s26;d22;d23;s19;s23;s17s18;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s26;s26;s28;s31;s32;/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;-.0097,4.7718,0;-1.7447,4.7667,0;;-.0067,3.7666,0;-1.7417,3.7615,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;-.8846,7.2667,0;-.8786,5.2667,0;-.8727,3.2563,0;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;3.4829,3.01,0;-.8816,6.2667,0;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;-.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;.4222,5.0237,0;-2.1781,5.016,0;-.4326,-.2506,0;.4278,3.5192,0;-2.1747,3.5115,0;.8707,2.0185,0;3.7316,2.5762,0;3.2342,3.4437,0;3.9166,3.2587,0;-.3816,6.2682,0;-1.3816,6.2652,0;5.8233,-.9535,0;6.3282,-.0903,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;

Duplicates CHEMBL5193673

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193673.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193673.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193673.sdf

Formula	C₂₆H₂₂N₂O₆
MW	458.47
InChIKey	DFTJBCOEWZOUPK-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	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	3.35
logP	4.5374
PSA	117.98
MR	125.802
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.5601
PM7_Total_Energy_ev	-5634.01045
PM7_Electronic_Energy_ev	-47106.48521
PM7_Dipole_Debye	3.17527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	467.16
PM7_COSMO_Volue_cubic_ang	529.47
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	3.1396057910169266
OPENEYE_Name	2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxy-isoquinoline-3-carbonyl]amino]acetic acid
SMILES	c1ccc(cc1)Cc2ccc(cc2)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC
Canonical_SMILES	COc1nc(C(=O)NCC(=O)O)c(c2c1cc(cc2)Oc1ccc(cc1)Cc1ccccc1)O
InChI	1/C26H22N2O6/c1-33-26-21-14-19(11-12-20(21)24(31)23(28-26)25(32)27-15-22(29)30)34-18-9-7-17(8-10-18)13-16-5-3-2-4-6-16/h2-12,14,31H,13,15H2,1H3,(H,27,32)(H,29,30)/f/h27,29H
InChI_3D	1S/C26H22N2O6/c1-33-26-21-14-19(11-12-20(21)24(31)23(28-26)25(32)27-15-22(29)30)34-18-9-7-17(8-10-18)13-16-5-3-2-4-6-16/h2-12,14,31H,13,15H2,1H3,(H,27,32)(H,29,30)
AuxInfo	1/1/N:24,1,2,3,5,6,7,8,10,11,9,4,25,12,26,15,16,17,18,13,14,23,20,19,22,21,28,27,30,32,31,29,34,33/E:(3,4)(5,6)(7,8)(9,10)(29,30)/F:24,1,2,3,5,6,7,8,10,11,9,4,25,12,26,15,16,17,18,13,14,23,20,19,22,21,28,27,32,30,31,29,34,33/E:(3,4)(5,6)(7,8)(9,10)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s4;s12d13;d5s6;s7d8;s10d11;s9d12;s13;d19;s14;s20;;;s15s16;s23;s20d21;s22s26;d22;d23;s19;s23;s17s18;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s26;s26;s28;s31;s32;/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;-.0097,4.7718,0;-1.7447,4.7667,0;;-.0067,3.7666,0;-1.7417,3.7615,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;-.8846,7.2667,0;-.8786,5.2667,0;-.8727,3.2563,0;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;3.4829,3.01,0;-.8816,6.2667,0;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;-.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;.4222,5.0237,0;-2.1781,5.016,0;-.4326,-.2506,0;.4278,3.5192,0;-2.1747,3.5115,0;.8707,2.0185,0;3.7316,2.5762,0;3.2342,3.4437,0;3.9166,3.2587,0;-.3816,6.2682,0;-1.3816,6.2652,0;5.8233,-.9535,0;6.3282,-.0903,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;
Duplicates	CHEMBL5193673
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193673.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193673.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193673.sdf