CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193165_p0 (2535634)

Formula C₁₉H₂₂N₄O₂

MW 338.41

InChIKey CWMNJPJXUGZCBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.8219

PSA 51.03

MR 104.971

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.48908

PM7_Total_Energy_ev -3963.57309

PM7_Electronic_Energy_ev -30681.16075

PM7_Dipole_Debye 6.77245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.011

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 361.42

PM7_COSMO_Volue_cubic_ang 404.65

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 8.011

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -4.2075

PM7_Electronigativity_ev 4.2075

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 2.3272060273432364

OPENEYE_Name 2-(2,4-dimethoxyphenyl)-7-piperazin-1-yl-imidazo[1,2-a]pyridine

SMILES c1cc(cc(c1c2cn3c(n2)cc(cc3)N4CCNCC4)OC)OC

Canonical_SMILES COc1cc(OC)ccc1c1cn2c(n1)cc(cc2)N1CCNCC1

InChI 1/C19H22N4O2/c1-24-15-3-4-16(18(12-15)25-2)17-13-23-8-5-14(11-19(23)21-17)22-9-6-20-7-10-22/h3-5,8,11-13,20H,6-7,9-10H2,1-2H3

InChI_3D 1S/C19H22N4O2/c1-24-15-3-4-16(18(12-15)25-2)17-13-23-8-5-14(11-19(23)21-17)22-9-6-20-7-10-22/h3-5,8,11-13,20H,6-7,9-10H2,1-2H3

AuxInfo 1/0/N:18,19,2,1,11,14,15,12,16,17,10,3,4,13,6,5,8,7,9,22,20,23,21,24,25/E:(6,7)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;s8d9;s4s9s12;s14s15;s13s16s17;s6s18;s7s19;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;/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;-2.609,-1.5146,0;-1.7395,-3.0157,0;-1.7392,-1.0108,0;-.8697,-2.512,0;7.7871,.3782,0;3.2885,-2.246,0;2.6938,-1.3184,0;1.736,0,0;-2.6048,-2.5146,0;-.8653,-1.507,0;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;-3.1011,-1.603,0;-2.7811,-1.0451,0;-1.4179,-3.3986,0;-2.061,-3.3986,0;-2.0619,-.6288,0;-1.4199,-.6261,0;-.3771,-2.4263,0;-.699,-2.9819,0;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;-3.0375,-2.7652,0;

Duplicates CHEMBL5193165_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193165_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193165_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193165_p0.sdf

Formula	C₁₉H₂₂N₄O₂
MW	338.41
InChIKey	CWMNJPJXUGZCBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.8219
PSA	51.03
MR	104.971
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.48908
PM7_Total_Energy_ev	-3963.57309
PM7_Electronic_Energy_ev	-30681.16075
PM7_Dipole_Debye	6.77245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.011
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	361.42
PM7_COSMO_Volue_cubic_ang	404.65
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	8.011
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-4.2075
PM7_Electronigativity_ev	4.2075
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	2.3272060273432364
OPENEYE_Name	2-(2,4-dimethoxyphenyl)-7-piperazin-1-yl-imidazo[1,2-a]pyridine
SMILES	c1cc(cc(c1c2cn3c(n2)cc(cc3)N4CCNCC4)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1c1cn2c(n1)cc(cc2)N1CCNCC1
InChI	1/C19H22N4O2/c1-24-15-3-4-16(18(12-15)25-2)17-13-23-8-5-14(11-19(23)21-17)22-9-6-20-7-10-22/h3-5,8,11-13,20H,6-7,9-10H2,1-2H3
InChI_3D	1S/C19H22N4O2/c1-24-15-3-4-16(18(12-15)25-2)17-13-23-8-5-14(11-19(23)21-17)22-9-6-20-7-10-22/h3-5,8,11-13,20H,6-7,9-10H2,1-2H3
AuxInfo	1/0/N:18,19,2,1,11,14,15,12,16,17,10,3,4,13,6,5,8,7,9,22,20,23,21,24,25/E:(6,7)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;s8d9;s4s9s12;s14s15;s13s16s17;s6s18;s7s19;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;/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;-2.609,-1.5146,0;-1.7395,-3.0157,0;-1.7392,-1.0108,0;-.8697,-2.512,0;7.7871,.3782,0;3.2885,-2.246,0;2.6938,-1.3184,0;1.736,0,0;-2.6048,-2.5146,0;-.8653,-1.507,0;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;-3.1011,-1.603,0;-2.7811,-1.0451,0;-1.4179,-3.3986,0;-2.061,-3.3986,0;-2.0619,-.6288,0;-1.4199,-.6261,0;-.3771,-2.4263,0;-.699,-2.9819,0;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;-3.0375,-2.7652,0;
Duplicates	CHEMBL5193165_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193165_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193165_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193165_p0.sdf