CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194647_p0 (2537276)

Formula C₂₁H₂₆N₄O₃

MW 382.46

InChIKey FTSWOFWRWXVGBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

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 1.37

logP 2.7735

PSA 60.26

MR 112.735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.10987

PM7_Total_Energy_ev -4558.5553

PM7_Electronic_Energy_ev -36085.83317

PM7_Dipole_Debye 7.00861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.049

PM7_LUMO_Energy_ev -0.428

PM7_COSMO_Area_square_ang 416.69

PM7_COSMO_Volue_cubic_ang 463.51

PM7_Electron_Affinity_ev 0.428

PM7_Ionization_Energy_ev 8.049

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -4.2385

PM7_Electronigativity_ev 4.2385

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 2.357286740585225

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

SMILES c1cc(cc(c1c2cn3c(n2)cc(cc3)NCCN4CCOCC4)OC)OC

Canonical_SMILES COc1cc(OC)ccc1c1cn2c(n1)cc(cc2)NCCN1CCOCC1

InChI 1/C21H26N4O3/c1-26-17-3-4-18(20(14-17)27-2)19-15-25-7-5-16(13-21(25)23-19)22-6-8-24-9-11-28-12-10-24/h3-5,7,13-15,22H,6,8-12H2,1-2H3

InChI_3D 1S/C21H26N4O3/c1-26-17-3-4-18(20(14-17)27-2)19-15-25-7-5-16(13-21(25)23-19)22-6-8-24-9-11-28-12-10-24/h3-5,7,13-15,22H,6,8-12H2,1-2H3

AuxInfo 1/0/N:18,19,2,1,11,21,12,20,14,15,16,17,10,3,4,13,6,5,8,7,9,25,22,24,23,27,28,26/E:(9,10)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;;s20;s8d9;s4s9s12;s14s15s20;s13s21;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;s25;/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;.0071,-5.0033,0;-1.7279,-5.0057,0;.0085,-6.0085,0;-1.7265,-6.0109,0;7.7871,.3782,0;3.2885,-2.246,0;-.8625,-3.507,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;-.8611,-4.507,0;-.8653,-1.507,0;-.8583,-6.5174,0;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;.1765,-4.5329,0;.4997,-5.089,0;-2.2203,-5.0928,0;-1.8987,-4.5358,0;.5006,-5.92,0;.182,-6.4774,0;-1.8987,-6.4803,0;-2.2189,-5.9238,0;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;-.3625,-3.5063,0;-1.3625,-3.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5194647_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194647_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194647_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194647_p0.sdf

Formula	C₂₁H₂₆N₄O₃
MW	382.46
InChIKey	FTSWOFWRWXVGBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
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	1.37
logP	2.7735
PSA	60.26
MR	112.735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.10987
PM7_Total_Energy_ev	-4558.5553
PM7_Electronic_Energy_ev	-36085.83317
PM7_Dipole_Debye	7.00861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.049
PM7_LUMO_Energy_ev	-0.428
PM7_COSMO_Area_square_ang	416.69
PM7_COSMO_Volue_cubic_ang	463.51
PM7_Electron_Affinity_ev	0.428
PM7_Ionization_Energy_ev	8.049
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-4.2385
PM7_Electronigativity_ev	4.2385
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	2.357286740585225
OPENEYE_Name	2-(2,4-dimethoxyphenyl)-~{N}-(2-morpholinoethyl)imidazo[1,2-a]pyridin-7-amine
SMILES	c1cc(cc(c1c2cn3c(n2)cc(cc3)NCCN4CCOCC4)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1c1cn2c(n1)cc(cc2)NCCN1CCOCC1
InChI	1/C21H26N4O3/c1-26-17-3-4-18(20(14-17)27-2)19-15-25-7-5-16(13-21(25)23-19)22-6-8-24-9-11-28-12-10-24/h3-5,7,13-15,22H,6,8-12H2,1-2H3
InChI_3D	1S/C21H26N4O3/c1-26-17-3-4-18(20(14-17)27-2)19-15-25-7-5-16(13-21(25)23-19)22-6-8-24-9-11-28-12-10-24/h3-5,7,13-15,22H,6,8-12H2,1-2H3
AuxInfo	1/0/N:18,19,2,1,11,21,12,20,14,15,16,17,10,3,4,13,6,5,8,7,9,25,22,24,23,27,28,26/E:(9,10)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;;s20;s8d9;s4s9s12;s14s15s20;s13s21;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;s25;/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;.0071,-5.0033,0;-1.7279,-5.0057,0;.0085,-6.0085,0;-1.7265,-6.0109,0;7.7871,.3782,0;3.2885,-2.246,0;-.8625,-3.507,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;-.8611,-4.507,0;-.8653,-1.507,0;-.8583,-6.5174,0;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;.1765,-4.5329,0;.4997,-5.089,0;-2.2203,-5.0928,0;-1.8987,-4.5358,0;.5006,-5.92,0;.182,-6.4774,0;-1.8987,-6.4803,0;-2.2189,-5.9238,0;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;-.3625,-3.5063,0;-1.3625,-3.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5194647_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194647_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194647_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194647_p0.sdf