CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185556_p0 (2527355)

Formula C₂₂H₂₈N₄O₃

MW 396.49

InChIKey FADLEZWSDYWOHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 3.1636

PSA 60.26

MR 117.542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.94812

PM7_Total_Energy_ev -4708.52303

PM7_Electronic_Energy_ev -38683.79643

PM7_Dipole_Debye 7.2857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.924

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 433.68

PM7_COSMO_Volue_cubic_ang 486.03

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 7.924

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -4.137

PM7_Electronigativity_ev 4.137

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 2.259673752310536

OPENEYE_Name 2-(2,4-dimethoxyphenyl)-~{N}-(3-morpholinopropyl)imidazo[1,2-a]pyridin-7-amine

SMILES c1cc(cc(c1c2cn3c(n2)cc(cc3)NCCCN4CCOCC4)OC)OC

Canonical_SMILES COc1cc(OC)ccc1c1cn2c(n1)cc(cc2)NCCCN1CCOCC1

InChI 1/C22H28N4O3/c1-27-18-4-5-19(21(15-18)28-2)20-16-26-9-6-17(14-22(26)24-20)23-7-3-8-25-10-12-29-13-11-25/h4-6,9,14-16,23H,3,7-8,10-13H2,1-2H3

InChI_3D 1S/C22H28N4O3/c1-27-18-4-5-19(21(15-18)28-2)20-16-26-9-6-17(14-22(26)24-20)23-7-3-8-25-10-12-29-13-11-25/h4-6,9,14-16,23H,3,7-8,10-13H2,1-2H3

AuxInfo 1/0/N:18,19,20,2,1,11,22,21,12,14,15,16,17,10,3,4,13,6,5,8,7,9,26,23,25,24,28,29,27/E:(10,11)(12,13)/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;;s20;s20;s8d9;s4s9s12;s14s15s21;s13s22;s16s17;s6s18;s7s19;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:4.7858,.3685,0;5.7858,.3686,0;5.791,-1.3665,0;2.6938,.311,0;4.2858,-.5035,0;6.2909,-.4945,0;4.7859,-1.3755,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;.0085,-6.0033,0;-1.7265,-6.0057,0;.0099,-7.0085,0;-1.7251,-7.0109,0;7.7871,.3782,0;3.2885,-2.246,0;-.8625,-3.507,0;-.8611,-4.507,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;-.8597,-5.507,0;-.8653,-1.507,0;-.8569,-7.5174,0;7.2909,-.49,0;4.2885,-2.243,0;4.5351,.8011,0;6.0345,.8024,0;6.0435,-1.798,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;.1779,-5.5329,0;.5011,-6.089,0;-2.2189,-6.0928,0;-1.8973,-5.5358,0;.502,-6.92,0;.1834,-7.4774,0;-1.8973,-7.4803,0;-2.2175,-6.9238,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;3.287,-1.746,0;3.29,-2.746,0;2.7885,-2.2475,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5185556_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185556_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185556_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185556_p0.sdf

Formula	C₂₂H₂₈N₄O₃
MW	396.49
InChIKey	FADLEZWSDYWOHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	3.1636
PSA	60.26
MR	117.542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.94812
PM7_Total_Energy_ev	-4708.52303
PM7_Electronic_Energy_ev	-38683.79643
PM7_Dipole_Debye	7.2857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.924
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	433.68
PM7_COSMO_Volue_cubic_ang	486.03
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	7.924
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-4.137
PM7_Electronigativity_ev	4.137
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	2.259673752310536
OPENEYE_Name	2-(2,4-dimethoxyphenyl)-~{N}-(3-morpholinopropyl)imidazo[1,2-a]pyridin-7-amine
SMILES	c1cc(cc(c1c2cn3c(n2)cc(cc3)NCCCN4CCOCC4)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1c1cn2c(n1)cc(cc2)NCCCN1CCOCC1
InChI	1/C22H28N4O3/c1-27-18-4-5-19(21(15-18)28-2)20-16-26-9-6-17(14-22(26)24-20)23-7-3-8-25-10-12-29-13-11-25/h4-6,9,14-16,23H,3,7-8,10-13H2,1-2H3
InChI_3D	1S/C22H28N4O3/c1-27-18-4-5-19(21(15-18)28-2)20-16-26-9-6-17(14-22(26)24-20)23-7-3-8-25-10-12-29-13-11-25/h4-6,9,14-16,23H,3,7-8,10-13H2,1-2H3
AuxInfo	1/0/N:18,19,20,2,1,11,22,21,12,14,15,16,17,10,3,4,13,6,5,8,7,9,26,23,25,24,28,29,27/E:(10,11)(12,13)/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;;s20;s20;s8d9;s4s9s12;s14s15s21;s13s22;s16s17;s6s18;s7s19;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:4.7858,.3685,0;5.7858,.3686,0;5.791,-1.3665,0;2.6938,.311,0;4.2858,-.5035,0;6.2909,-.4945,0;4.7859,-1.3755,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;.0085,-6.0033,0;-1.7265,-6.0057,0;.0099,-7.0085,0;-1.7251,-7.0109,0;7.7871,.3782,0;3.2885,-2.246,0;-.8625,-3.507,0;-.8611,-4.507,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;-.8597,-5.507,0;-.8653,-1.507,0;-.8569,-7.5174,0;7.2909,-.49,0;4.2885,-2.243,0;4.5351,.8011,0;6.0345,.8024,0;6.0435,-1.798,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;.1779,-5.5329,0;.5011,-6.089,0;-2.2189,-6.0928,0;-1.8973,-5.5358,0;.502,-6.92,0;.1834,-7.4774,0;-1.8973,-7.4803,0;-2.2175,-6.9238,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;3.287,-1.746,0;3.29,-2.746,0;2.7885,-2.2475,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5185556_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185556_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185556_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185556_p0.sdf