CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190151 (2532322)

Formula C₂₃H₂₁N₃O₃

MW 387.44

InChIKey CRAKZQONZUOIHT-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 6

Unbranched_Chain 1

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 4.16

logP 4.6931

PSA 77.24

MR 111.56

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.89354

PM7_Total_Energy_ev -4550.82328

PM7_Electronic_Energy_ev -39430.55416

PM7_Dipole_Debye 4.39016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 383.06

PM7_COSMO_Volue_cubic_ang 460.29

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 3.05319818959842

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

SMILES c1ccc2c(c1)c(ccc2n3c4ccncc4nc3OC(C(=O)O)(C)C)C5CC5

Canonical_SMILES OC(=O)C(Oc1nc2c(n1c1ccc(c3c1cccc3)C1CC1)ccnc2)(C)C

InChI 1/C23H21N3O3/c1-23(2,21(27)28)29-22-25-18-13-24-12-11-20(18)26(22)19-10-9-15(14-7-8-14)16-5-3-4-6-17(16)19/h3-6,9-14H,7-8H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H21N3O3/c1-23(2,21(27)28)29-22-25-18-13-24-12-11-20(18)26(22)19-10-9-15(14-7-8-14)16-5-3-4-6-17(16)19/h3-6,9-14H,7-8H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:21,22,1,2,3,4,18,19,5,6,7,8,9,20,12,10,11,13,15,14,17,16,23,24,25,26,27,28,29/E:(1,2)(7,8)(27,28)/F:21,22,1,2,3,4,18,19,5,6,7,8,9,20,12,10,11,13,15,14,17,16,23,24,25,26,28,27,29/E:(1,2)(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d7;;d3;d4s10;d5s10;s9;s7d13;d6s11;;;;s18;s12s18s19;;;s17s21s22;s8d9;s13d16;s14s15s16;d17;s17;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;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;6.0359,-2.2355,0;3.5214,6.0236,0;4.3708,6.5514,0;4.4043,5.5501,0;6.4018,-.8694,0;4.6699,-1.8695,0;5.5359,-1.3695,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;7.0359,-2.2354,0;5.536,-3.1015,0;5.0358,-.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;6.6519,-1.3024,0;6.1518,-.4364,0;6.8348,-.6194,0;4.4198,-1.4365,0;4.9199,-2.3025,0;4.2369,-2.1196,0;5.786,-3.5345,0;

Duplicates CHEMBL5190151

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190151.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190151.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190151.sdf

Formula	C₂₃H₂₁N₃O₃
MW	387.44
InChIKey	CRAKZQONZUOIHT-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	6
Unbranched_Chain	1
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	4.16
logP	4.6931
PSA	77.24
MR	111.56
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.89354
PM7_Total_Energy_ev	-4550.82328
PM7_Electronic_Energy_ev	-39430.55416
PM7_Dipole_Debye	4.39016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	383.06
PM7_COSMO_Volue_cubic_ang	460.29
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	3.05319818959842
OPENEYE_Name	2-[1-(4-cyclopropyl-1-naphthyl)imidazo[4,5-c]pyridin-2-yl]oxy-2-methyl-propanoic acid
SMILES	c1ccc2c(c1)c(ccc2n3c4ccncc4nc3OC(C(=O)O)(C)C)C5CC5
Canonical_SMILES	OC(=O)C(Oc1nc2c(n1c1ccc(c3c1cccc3)C1CC1)ccnc2)(C)C
InChI	1/C23H21N3O3/c1-23(2,21(27)28)29-22-25-18-13-24-12-11-20(18)26(22)19-10-9-15(14-7-8-14)16-5-3-4-6-17(16)19/h3-6,9-14H,7-8H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H21N3O3/c1-23(2,21(27)28)29-22-25-18-13-24-12-11-20(18)26(22)19-10-9-15(14-7-8-14)16-5-3-4-6-17(16)19/h3-6,9-14H,7-8H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:21,22,1,2,3,4,18,19,5,6,7,8,9,20,12,10,11,13,15,14,17,16,23,24,25,26,27,28,29/E:(1,2)(7,8)(27,28)/F:21,22,1,2,3,4,18,19,5,6,7,8,9,20,12,10,11,13,15,14,17,16,23,24,25,26,28,27,29/E:(1,2)(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d7;;d3;d4s10;d5s10;s9;s7d13;d6s11;;;;s18;s12s18s19;;;s17s21s22;s8d9;s13d16;s14s15s16;d17;s17;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;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;6.0359,-2.2355,0;3.5214,6.0236,0;4.3708,6.5514,0;4.4043,5.5501,0;6.4018,-.8694,0;4.6699,-1.8695,0;5.5359,-1.3695,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;7.0359,-2.2354,0;5.536,-3.1015,0;5.0358,-.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;6.6519,-1.3024,0;6.1518,-.4364,0;6.8348,-.6194,0;4.4198,-1.4365,0;4.9199,-2.3025,0;4.2369,-2.1196,0;5.786,-3.5345,0;
Duplicates	CHEMBL5190151
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190151.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190151.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190151.sdf