CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190465 (2532691)

Formula C₂₁H₁₇N₃O₃

MW 359.38

InChIKey KLBQVRJPZUZIGU-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

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 3.48

logP 3.9145

PSA 77.24

MR 101.908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.80402

PM7_Total_Energy_ev -4250.34135

PM7_Electronic_Energy_ev -33961.60008

PM7_Dipole_Debye 5.07274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 360.45

PM7_COSMO_Volue_cubic_ang 415.96

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 3.1665550443532373

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

SMILES c1ccc2c(c1)c(ccc2n3c4cccnc4nc3OCC(=O)O)C5CC5

Canonical_SMILES OC(=O)COc1nc2c(n1c1ccc(c3c1cccc3)C1CC1)cccn2

InChI 1/C21H17N3O3/c25-19(26)12-27-21-23-20-18(6-3-11-22-20)24(21)17-10-9-14(13-7-8-13)15-4-1-2-5-16(15)17/h1-6,9-11,13H,7-8,12H2,(H,25,26)/f/h25H

InChI_3D 1S/C21H17N3O3/c25-19(26)12-27-21-23-20-18(6-3-11-22-20)24(21)17-10-9-14(13-7-8-13)15-4-1-2-5-16(15)17/h1-6,9-11,13H,7-8,12H2,(H,25,26)

AuxInfo 1/1/N:1,2,3,4,5,7,18,19,6,8,9,21,20,12,10,11,14,13,17,15,16,22,23,24,25,26,27/E:(7,8)(25,26)/F:1,2,3,4,5,7,18,19,6,8,9,21,20,12,10,11,14,13,17,15,16,22,23,24,26,25,27/E:(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s6;s3;d4;d5s10;d6s10;s7;d8s11;d13;;;;s18;s12s18s19;s17;d9s15;s15d16;s13s14s16;d17;s17;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s26;/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;.868,.5079,0;2.563,2.7265,0;0,-1.0058,0;4.527,3.1432,0;4.2148,2.1872,0;3.8589,3.8873,0;1.736,0,0;3.2346,1.9753,0;1.736,-1.0071,0;3.2858,-.5036,0;5.2859,-2.2355,0;3.5214,6.0236,0;4.3708,6.5514,0;4.4043,5.5501,0;4.7859,-1.3695,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;6.2859,-2.2355,0;4.786,-3.1016,0;4.2858,-.5035,0;6.6668,2.7053,0;6.1989,1.2748,0;-.4337,.2487,0;5.664,3.8204,0;4.7255,.9591,0;2.5416,4.0551,0;.868,1.0079,0;2.0736,2.6238,0;-.4327,-1.2564,0;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;5.2188,-1.1195,0;4.3529,-1.6196,0;5.036,-3.5346,0;

Duplicates CHEMBL5190465

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190465.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190465.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190465.sdf

Formula	C₂₁H₁₇N₃O₃
MW	359.38
InChIKey	KLBQVRJPZUZIGU-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
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	3.48
logP	3.9145
PSA	77.24
MR	101.908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.80402
PM7_Total_Energy_ev	-4250.34135
PM7_Electronic_Energy_ev	-33961.60008
PM7_Dipole_Debye	5.07274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	360.45
PM7_COSMO_Volue_cubic_ang	415.96
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	3.1665550443532373
OPENEYE_Name	2-[1-(4-cyclopropyl-1-naphthyl)imidazo[4,5-b]pyridin-2-yl]oxyacetic acid
SMILES	c1ccc2c(c1)c(ccc2n3c4cccnc4nc3OCC(=O)O)C5CC5
Canonical_SMILES	OC(=O)COc1nc2c(n1c1ccc(c3c1cccc3)C1CC1)cccn2
InChI	1/C21H17N3O3/c25-19(26)12-27-21-23-20-18(6-3-11-22-20)24(21)17-10-9-14(13-7-8-13)15-4-1-2-5-16(15)17/h1-6,9-11,13H,7-8,12H2,(H,25,26)/f/h25H
InChI_3D	1S/C21H17N3O3/c25-19(26)12-27-21-23-20-18(6-3-11-22-20)24(21)17-10-9-14(13-7-8-13)15-4-1-2-5-16(15)17/h1-6,9-11,13H,7-8,12H2,(H,25,26)
AuxInfo	1/1/N:1,2,3,4,5,7,18,19,6,8,9,21,20,12,10,11,14,13,17,15,16,22,23,24,25,26,27/E:(7,8)(25,26)/F:1,2,3,4,5,7,18,19,6,8,9,21,20,12,10,11,14,13,17,15,16,22,23,24,26,25,27/E:(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s6;s3;d4;d5s10;d6s10;s7;d8s11;d13;;;;s18;s12s18s19;s17;d9s15;s15d16;s13s14s16;d17;s17;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s26;/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;.868,.5079,0;2.563,2.7265,0;0,-1.0058,0;4.527,3.1432,0;4.2148,2.1872,0;3.8589,3.8873,0;1.736,0,0;3.2346,1.9753,0;1.736,-1.0071,0;3.2858,-.5036,0;5.2859,-2.2355,0;3.5214,6.0236,0;4.3708,6.5514,0;4.4043,5.5501,0;4.7859,-1.3695,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;6.2859,-2.2355,0;4.786,-3.1016,0;4.2858,-.5035,0;6.6668,2.7053,0;6.1989,1.2748,0;-.4337,.2487,0;5.664,3.8204,0;4.7255,.9591,0;2.5416,4.0551,0;.868,1.0079,0;2.0736,2.6238,0;-.4327,-1.2564,0;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;5.2188,-1.1195,0;4.3529,-1.6196,0;5.036,-3.5346,0;
Duplicates	CHEMBL5190465
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190465.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190465.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190465.sdf