CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188715 (2530712)

Formula C₂₂H₁₉N₃O₃

MW 373.41

InChIKey SNNDLWZVVVNTKF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

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 3.1

logP 4.3046

PSA 77.24

MR 106.715

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.61562

PM7_Total_Energy_ev -4400.94779

PM7_Electronic_Energy_ev -36674.44512

PM7_Dipole_Debye 6.36877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 368.06

PM7_COSMO_Volue_cubic_ang 436.15

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 3.1063814504421274

OPENEYE_Name 3-[1-(4-cyclopropyl-1-naphthyl)imidazo[4,5-c]pyridin-2-yl]oxypropanoic acid

SMILES c1ccc2c(c1)c(ccc2n3c4ccncc4nc3OCCC(=O)O)C5CC5

Canonical_SMILES OC(=O)CCOc1nc2c(n1c1ccc(c3c1cccc3)C1CC1)ccnc2

InChI 1/C22H19N3O3/c26-21(27)10-12-28-22-24-18-13-23-11-9-20(18)25(22)19-8-7-15(14-5-6-14)16-3-1-2-4-17(16)19/h1-4,7-9,11,13-14H,5-6,10,12H2,(H,26,27)/f/h26H

InChI_3D 1S/C22H19N3O3/c26-21(27)10-12-28-22-24-18-13-23-11-9-20(18)25(22)19-8-7-15(14-5-6-14)16-3-1-2-4-17(16)19/h1-4,7-9,11,13-14H,5-6,10,12H2,(H,26,27)

AuxInfo 1/1/N:1,2,3,4,18,19,5,6,7,21,8,22,9,20,12,10,11,13,15,14,17,16,23,24,25,26,27,28/E:(5,6)(26,27)/F:1,2,3,4,18,19,5,6,7,21,8,22,9,20,12,10,11,13,15,14,17,16,23,24,25,27,26,28/E:(5,6)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d7;;d3;d4s10;d5s10;s9;s7d13;d6s11;;;;s18;s12s18s19;s17;s21;s8d9;s13d16;s14s15s16;d17;s17;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s22;s22;s27;/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;5.786,-3.1015,0;3.5214,6.0236,0;4.3708,6.5514,0;4.4043,5.5501,0;5.2859,-2.2355,0;4.7859,-1.3695,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;6.786,-3.1015,0;5.286,-3.9676,0;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;5.7189,-1.9855,0;4.8529,-2.4856,0;5.2188,-1.1195,0;4.3529,-1.6196,0;5.536,-4.4006,0;

Duplicates CHEMBL5188715

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188715.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188715.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188715.sdf

Formula	C₂₂H₁₉N₃O₃
MW	373.41
InChIKey	SNNDLWZVVVNTKF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
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	3.1
logP	4.3046
PSA	77.24
MR	106.715
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.61562
PM7_Total_Energy_ev	-4400.94779
PM7_Electronic_Energy_ev	-36674.44512
PM7_Dipole_Debye	6.36877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	368.06
PM7_COSMO_Volue_cubic_ang	436.15
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	3.1063814504421274
OPENEYE_Name	3-[1-(4-cyclopropyl-1-naphthyl)imidazo[4,5-c]pyridin-2-yl]oxypropanoic acid
SMILES	c1ccc2c(c1)c(ccc2n3c4ccncc4nc3OCCC(=O)O)C5CC5
Canonical_SMILES	OC(=O)CCOc1nc2c(n1c1ccc(c3c1cccc3)C1CC1)ccnc2
InChI	1/C22H19N3O3/c26-21(27)10-12-28-22-24-18-13-23-11-9-20(18)25(22)19-8-7-15(14-5-6-14)16-3-1-2-4-17(16)19/h1-4,7-9,11,13-14H,5-6,10,12H2,(H,26,27)/f/h26H
InChI_3D	1S/C22H19N3O3/c26-21(27)10-12-28-22-24-18-13-23-11-9-20(18)25(22)19-8-7-15(14-5-6-14)16-3-1-2-4-17(16)19/h1-4,7-9,11,13-14H,5-6,10,12H2,(H,26,27)
AuxInfo	1/1/N:1,2,3,4,18,19,5,6,7,21,8,22,9,20,12,10,11,13,15,14,17,16,23,24,25,26,27,28/E:(5,6)(26,27)/F:1,2,3,4,18,19,5,6,7,21,8,22,9,20,12,10,11,13,15,14,17,16,23,24,25,27,26,28/E:(5,6)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d7;;d3;d4s10;d5s10;s9;s7d13;d6s11;;;;s18;s12s18s19;s17;s21;s8d9;s13d16;s14s15s16;d17;s17;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s22;s22;s27;/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;5.786,-3.1015,0;3.5214,6.0236,0;4.3708,6.5514,0;4.4043,5.5501,0;5.2859,-2.2355,0;4.7859,-1.3695,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;6.786,-3.1015,0;5.286,-3.9676,0;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;5.7189,-1.9855,0;4.8529,-2.4856,0;5.2188,-1.1195,0;4.3529,-1.6196,0;5.536,-4.4006,0;
Duplicates	CHEMBL5188715
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188715.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188715.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188715.sdf