CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193639_p0 (2536150)

Formula C₂₂H₂₈N₄O₂

MW 380.49

InChIKey LLPMYOBLKXBYRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 4

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 3.11

logP 3.9272

PSA 51.03

MR 116.457

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.96218

PM7_Total_Energy_ev -4413.57343

PM7_Electronic_Energy_ev -35749.36443

PM7_Dipole_Debye 5.50305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.973

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 427.81

PM7_COSMO_Volue_cubic_ang 477.82

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 7.973

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -4.1705

PM7_Electronigativity_ev 4.1705

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 2.2870572320841553

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

SMILES c1cc(cc(c1c2cn3c(n2)cc(cc3)NCCCN4CCCC4)OC)OC

Canonical_SMILES COc1cc(OC)ccc1c1cn2c(n1)cc(cc2)NCCCN1CCCC1

InChI 1/C22H28N4O2/c1-27-18-6-7-19(21(15-18)28-2)20-16-26-13-8-17(14-22(26)24-20)23-9-5-12-25-10-3-4-11-25/h6-8,13-16,23H,3-5,9-12H2,1-2H3

InChI_3D 1S/C22H28N4O2/c1-27-18-6-7-19(21(15-18)28-2)20-16-26-13-8-17(14-22(26)24-20)23-9-5-12-25-10-3-4-11-25/h6-8,13-16,23H,3-5,9-12H2,1-2H3

AuxInfo 1/0/N:18,19,14,15,20,2,1,11,22,16,17,21,12,10,3,4,13,6,5,8,7,9,26,23,25,24,27,28/E:(3,4)(10,11)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;s14;s14;s15;;;;s20;s20;s8d9;s4s9s12;s16s17s21;s13s22;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;-1.3607,-7.0495,0;-.3592,-7.0497,0;-1.6671,-6.0977,0;-.0473,-6.0979,0;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;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;-1.3089,-7.5469,0;-1.85,-7.1526,0;.1297,-7.1545,0;-.4119,-7.5469,0;-2.124,-6.3007,0;-1.9176,-5.665,0;.2032,-5.6652,0;.4091,-6.3021,0;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 CHEMBL5193639_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193639_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193639_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193639_p0.sdf

Formula	C₂₂H₂₈N₄O₂
MW	380.49
InChIKey	LLPMYOBLKXBYRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	4
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	3.11
logP	3.9272
PSA	51.03
MR	116.457
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.96218
PM7_Total_Energy_ev	-4413.57343
PM7_Electronic_Energy_ev	-35749.36443
PM7_Dipole_Debye	5.50305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.973
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	427.81
PM7_COSMO_Volue_cubic_ang	477.82
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	7.973
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-4.1705
PM7_Electronigativity_ev	4.1705
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	2.2870572320841553
OPENEYE_Name	2-(2,4-dimethoxyphenyl)-~{N}-(3-pyrrolidin-1-ylpropyl)imidazo[1,2-a]pyridin-7-amine
SMILES	c1cc(cc(c1c2cn3c(n2)cc(cc3)NCCCN4CCCC4)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1c1cn2c(n1)cc(cc2)NCCCN1CCCC1
InChI	1/C22H28N4O2/c1-27-18-6-7-19(21(15-18)28-2)20-16-26-13-8-17(14-22(26)24-20)23-9-5-12-25-10-3-4-11-25/h6-8,13-16,23H,3-5,9-12H2,1-2H3
InChI_3D	1S/C22H28N4O2/c1-27-18-6-7-19(21(15-18)28-2)20-16-26-13-8-17(14-22(26)24-20)23-9-5-12-25-10-3-4-11-25/h6-8,13-16,23H,3-5,9-12H2,1-2H3
AuxInfo	1/0/N:18,19,14,15,20,2,1,11,22,16,17,21,12,10,3,4,13,6,5,8,7,9,26,23,25,24,27,28/E:(3,4)(10,11)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;s14;s14;s15;;;;s20;s20;s8d9;s4s9s12;s16s17s21;s13s22;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;-1.3607,-7.0495,0;-.3592,-7.0497,0;-1.6671,-6.0977,0;-.0473,-6.0979,0;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;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;-1.3089,-7.5469,0;-1.85,-7.1526,0;.1297,-7.1545,0;-.4119,-7.5469,0;-2.124,-6.3007,0;-1.9176,-5.665,0;.2032,-5.6652,0;.4091,-6.3021,0;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	CHEMBL5193639_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193639_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193639_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193639_p0.sdf