CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192108 (2534477)

Formula C₂₃H₂₁N₃O₃

MW 387.44

InChIKey CWCOAUNZUXOZKI-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.6947

PSA 77.24

MR 111.522

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.80382

PM7_Total_Energy_ev -4550.97301

PM7_Electronic_Energy_ev -38566.78168

PM7_Dipole_Debye 5.82655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 390.74

PM7_COSMO_Volue_cubic_ang 460.53

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 3.257201087673039

OPENEYE_Name 4-[1-(4-cyclopropyl-1-naphthyl)imidazo[4,5-c]pyridin-2-yl]oxybutanoic acid

SMILES c1ccc2c(c1)c(ccc2n3c4ccncc4nc3OCCCC(=O)O)C5CC5

Canonical_SMILES OC(=O)CCCOc1nc2c(n1c1ccc(c3c1cccc3)C1CC1)ccnc2

InChI 1/C23H21N3O3/c27-22(28)6-3-13-29-23-25-19-14-24-12-11-21(19)26(23)20-10-9-16(15-7-8-15)17-4-1-2-5-18(17)20/h1-2,4-5,9-12,14-15H,3,6-8,13H2,(H,27,28)/f/h27H

InChI_3D 1S/C23H21N3O3/c27-22(28)6-3-13-29-23-25-19-14-24-12-11-21(19)26(23)20-10-9-16(15-7-8-15)17-4-1-2-5-18(17)20/h1-2,4-5,9-12,14-15H,3,6-8,13H2,(H,27,28)

AuxInfo 1/1/N:1,2,22,3,4,21,18,19,5,6,7,8,23,9,20,12,10,11,13,15,14,17,16,24,25,26,27,28,29/E:(7,8)(27,28)/F:1,2,22,3,4,21,18,19,5,6,7,8,23,9,20,12,10,11,13,15,14,17,16,24,25,26,28,27,29/E:(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d7;;d3;d4s10;d5s10;s9;s7d13;d6s11;;;;s18;s12s18s19;s17;s21;s22;s8d9;s13d16;s14s15s16;d17;s17;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s28;/rC:6.1776,2.6019,0;5.8642,1.6463,0;5.508,3.3454,0;4.8813,1.4342,0;2.8751,3.6826,0;2.563,2.7265,0;.868,.5079,0;;.868,-1.5037,0;4.527,3.1432,0;4.2148,2.1872,0;3.8589,3.8873,0;1.736,-1.0071,0;1.736,0,0;3.2346,1.9753,0;3.2858,-.5036,0;6.286,-3.9675,0;3.5214,6.0236,0;4.3708,6.5514,0;4.4043,5.5501,0;5.786,-3.1015,0;5.2859,-2.2355,0;4.7859,-1.3695,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;7.286,-3.9675,0;5.7861,-4.8336,0;4.2858,-.5035,0;6.6668,2.7053,0;6.1989,1.2748,0;5.664,3.8204,0;4.7255,.9591,0;2.5416,4.0551,0;2.0736,2.6238,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.1879,6.3961,0;3.2123,5.6306,0;4.86,6.6546,0;4.1844,7.0154,0;4.8993,5.4795,0;6.2189,-2.8515,0;5.353,-3.3516,0;5.7189,-1.9855,0;4.8529,-2.4856,0;5.2188,-1.1195,0;4.3529,-1.6196,0;6.0361,-5.2666,0;

Duplicates CHEMBL5192108

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192108.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192108.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192108.sdf

Formula	C₂₃H₂₁N₃O₃
MW	387.44
InChIKey	CWCOAUNZUXOZKI-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.6947
PSA	77.24
MR	111.522
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.80382
PM7_Total_Energy_ev	-4550.97301
PM7_Electronic_Energy_ev	-38566.78168
PM7_Dipole_Debye	5.82655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	390.74
PM7_COSMO_Volue_cubic_ang	460.53
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	3.257201087673039
OPENEYE_Name	4-[1-(4-cyclopropyl-1-naphthyl)imidazo[4,5-c]pyridin-2-yl]oxybutanoic acid
SMILES	c1ccc2c(c1)c(ccc2n3c4ccncc4nc3OCCCC(=O)O)C5CC5
Canonical_SMILES	OC(=O)CCCOc1nc2c(n1c1ccc(c3c1cccc3)C1CC1)ccnc2
InChI	1/C23H21N3O3/c27-22(28)6-3-13-29-23-25-19-14-24-12-11-21(19)26(23)20-10-9-16(15-7-8-15)17-4-1-2-5-18(17)20/h1-2,4-5,9-12,14-15H,3,6-8,13H2,(H,27,28)/f/h27H
InChI_3D	1S/C23H21N3O3/c27-22(28)6-3-13-29-23-25-19-14-24-12-11-21(19)26(23)20-10-9-16(15-7-8-15)17-4-1-2-5-18(17)20/h1-2,4-5,9-12,14-15H,3,6-8,13H2,(H,27,28)
AuxInfo	1/1/N:1,2,22,3,4,21,18,19,5,6,7,8,23,9,20,12,10,11,13,15,14,17,16,24,25,26,27,28,29/E:(7,8)(27,28)/F:1,2,22,3,4,21,18,19,5,6,7,8,23,9,20,12,10,11,13,15,14,17,16,24,25,26,28,27,29/E:(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d7;;d3;d4s10;d5s10;s9;s7d13;d6s11;;;;s18;s12s18s19;s17;s21;s22;s8d9;s13d16;s14s15s16;d17;s17;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s28;/rC:6.1776,2.6019,0;5.8642,1.6463,0;5.508,3.3454,0;4.8813,1.4342,0;2.8751,3.6826,0;2.563,2.7265,0;.868,.5079,0;;.868,-1.5037,0;4.527,3.1432,0;4.2148,2.1872,0;3.8589,3.8873,0;1.736,-1.0071,0;1.736,0,0;3.2346,1.9753,0;3.2858,-.5036,0;6.286,-3.9675,0;3.5214,6.0236,0;4.3708,6.5514,0;4.4043,5.5501,0;5.786,-3.1015,0;5.2859,-2.2355,0;4.7859,-1.3695,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;7.286,-3.9675,0;5.7861,-4.8336,0;4.2858,-.5035,0;6.6668,2.7053,0;6.1989,1.2748,0;5.664,3.8204,0;4.7255,.9591,0;2.5416,4.0551,0;2.0736,2.6238,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.1879,6.3961,0;3.2123,5.6306,0;4.86,6.6546,0;4.1844,7.0154,0;4.8993,5.4795,0;6.2189,-2.8515,0;5.353,-3.3516,0;5.7189,-1.9855,0;4.8529,-2.4856,0;5.2188,-1.1195,0;4.3529,-1.6196,0;6.0361,-5.2666,0;
Duplicates	CHEMBL5192108
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192108.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192108.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192108.sdf