CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190738 (2532992)

Formula C₂₁H₂₀N₄O₂

MW 360.41

InChIKey ZEIMOZIBQGKDLT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 4.2381

PSA 60.68

MR 105.158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.57538

PM7_Total_Energy_ev -4181.75216

PM7_Electronic_Energy_ev -33426.50254

PM7_Dipole_Debye 6.18584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.065

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 379.87

PM7_COSMO_Volue_cubic_ang 429.33

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.065

PM7_Energy_Gap_ev 7.236

PM7_Global_Hardness_ev 3.618

PM7_Global_Softness_ev 0.2763957987838585

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -0.9045

PM7_Electrophilicity_ev 2.7329752625760086

OPENEYE_Name 2-[4-(2-methoxyethoxy)phenyl]-~{N}-phenyl-imidazo[1,2-a]pyrimidin-3-amine

SMILES c1ccc(cc1)Nc2c(nc3n2cccn3)c4ccc(cc4)OCCOC

Canonical_SMILES COCCOc1ccc(cc1)c1nc2n(c1Nc1ccccc1)cccn2

InChI 1/C21H20N4O2/c1-26-14-15-27-18-10-8-16(9-11-18)19-20(23-17-6-3-2-4-7-17)25-13-5-12-22-21(25)24-19/h2-13,23H,14-15H2,1H3

InChI_3D 1S/C21H20N4O2/c1-26-14-15-27-18-10-8-16(9-11-18)19-20(23-17-6-3-2-4-7-17)25-13-5-12-22-21(25)24-19/h2-13,23H,14-15H2,1H3

AuxInfo 1/0/N:19,1,2,3,16,6,7,4,5,8,9,18,17,21,20,10,11,12,13,14,15,23,25,22,24,27,26/E:(3,4)(6,7)(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;d16;s16;;;s20;s13d15;s15d18;s14s15s17;s11s14;s12s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s25;/rC:1.2204,4.2126,0;.9085,3.2624,0;2.1979,4.4233,0;4.7834,-1.371,0;4.7832,.364,0;1.5811,2.5154,0;2.8705,3.6763,0;5.7886,-1.371,0;5.7884,.364,0;4.2858,-.5035,0;2.5655,2.7185,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;9.2964,-3.9673,0;7.7963,-1.3694,0;8.2963,-2.2354,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;7.2962,-.5034,0;8.7964,-3.1014,0;.8858,4.5841,0;.4193,3.1592,0;2.3518,4.899,0;4.5327,-1.8037,0;4.5326,.7966,0;1.4252,2.0403,0;3.3593,3.7816,0;6.0373,-1.8047,0;6.0371,.7978,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;8.8634,-4.2174,0;9.7294,-3.7173,0;9.5464,-4.4003,0;7.3633,-1.6194,0;8.2292,-1.1193,0;7.8633,-2.4854,0;8.7293,-1.9853,0;3.7237,2.0793,0;

Duplicates CHEMBL5190738

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190738.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190738.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190738.sdf

Formula	C₂₁H₂₀N₄O₂
MW	360.41
InChIKey	ZEIMOZIBQGKDLT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	4.2381
PSA	60.68
MR	105.158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.57538
PM7_Total_Energy_ev	-4181.75216
PM7_Electronic_Energy_ev	-33426.50254
PM7_Dipole_Debye	6.18584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.065
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	379.87
PM7_COSMO_Volue_cubic_ang	429.33
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.065
PM7_Energy_Gap_ev	7.236
PM7_Global_Hardness_ev	3.618
PM7_Global_Softness_ev	0.2763957987838585
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-0.9045
PM7_Electrophilicity_ev	2.7329752625760086
OPENEYE_Name	2-[4-(2-methoxyethoxy)phenyl]-~{N}-phenyl-imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1ccc(cc1)Nc2c(nc3n2cccn3)c4ccc(cc4)OCCOC
Canonical_SMILES	COCCOc1ccc(cc1)c1nc2n(c1Nc1ccccc1)cccn2
InChI	1/C21H20N4O2/c1-26-14-15-27-18-10-8-16(9-11-18)19-20(23-17-6-3-2-4-7-17)25-13-5-12-22-21(25)24-19/h2-13,23H,14-15H2,1H3
InChI_3D	1S/C21H20N4O2/c1-26-14-15-27-18-10-8-16(9-11-18)19-20(23-17-6-3-2-4-7-17)25-13-5-12-22-21(25)24-19/h2-13,23H,14-15H2,1H3
AuxInfo	1/0/N:19,1,2,3,16,6,7,4,5,8,9,18,17,21,20,10,11,12,13,14,15,23,25,22,24,27,26/E:(3,4)(6,7)(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;d16;s16;;;s20;s13d15;s15d18;s14s15s17;s11s14;s12s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s25;/rC:1.2204,4.2126,0;.9085,3.2624,0;2.1979,4.4233,0;4.7834,-1.371,0;4.7832,.364,0;1.5811,2.5154,0;2.8705,3.6763,0;5.7886,-1.371,0;5.7884,.364,0;4.2858,-.5035,0;2.5655,2.7185,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;9.2964,-3.9673,0;7.7963,-1.3694,0;8.2963,-2.2354,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;7.2962,-.5034,0;8.7964,-3.1014,0;.8858,4.5841,0;.4193,3.1592,0;2.3518,4.899,0;4.5327,-1.8037,0;4.5326,.7966,0;1.4252,2.0403,0;3.3593,3.7816,0;6.0373,-1.8047,0;6.0371,.7978,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;8.8634,-4.2174,0;9.7294,-3.7173,0;9.5464,-4.4003,0;7.3633,-1.6194,0;8.2292,-1.1193,0;7.8633,-2.4854,0;8.7293,-1.9853,0;3.7237,2.0793,0;
Duplicates	CHEMBL5190738
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190738.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190738.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190738.sdf