CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194922 (2537577)

Formula C₂₃H₂₈N₄O

MW 376.5

InChIKey IYSKZYCRWIBACB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.41

logP 5.5353

PSA 51.45

MR 113.256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.06543

PM7_Total_Energy_ev -4241.86122

PM7_Electronic_Energy_ev -37753.71015

PM7_Dipole_Debye 7.36247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.918

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 397.54

PM7_COSMO_Volue_cubic_ang 478.64

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 7.918

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 2.4621728462377317

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

SMILES c1cc(ccc1c2c(n3c(n2)nccc3)NC4CCCCC4)OC5CCCC5

Canonical_SMILES C1CCC(CC1)Nc1c(nc2n1cccn2)c1ccc(cc1)OC1CCCC1

InChI 1/C23H28N4O/c1-2-7-18(8-3-1)25-22-21(26-23-24-15-6-16-27(22)23)17-11-13-20(14-12-17)28-19-9-4-5-10-19/h6,11-16,18-19,25H,1-5,7-10H2

InChI_3D 1S/C23H28N4O/c1-2-7-18(8-3-1)25-22-21(26-23-24-15-6-16-27(22)23)17-11-13-20(14-12-17)28-19-9-4-5-10-19/h6,11-16,18-19,25H,1-5,7-10H2

AuxInfo 1/0/N:13,14,15,16,17,10,18,19,20,21,1,2,3,4,12,11,5,22,23,6,7,8,9,25,27,24,26,28/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;s13;s13;;s16;s14;s15;s16;s17;s18s19;s20s21;s7d9;s9d12;s8s9s11;s8s22;s6s23;s1;s2;s3;s4;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.7658,4.5719,0;2.6492,4.1032,0;.9151,4.0461,0;9.7887,1.012,0;9.4807,1.9651,0;2.6822,3.0986,0;.9482,3.0415,0;8.979,.4228,0;8.4763,1.9648,0;1.8319,2.5626,0;8.1711,1.0122,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;1.4323,4.9445,0;2.074,4.9656,0;2.8037,4.5787,0;3.1442,4.0331,0;.4257,3.9436,0;.7296,4.5105,0;10.2457,1.215,0;10.0387,.579,0;9.4286,2.4624,0;9.9699,2.0686,0;3.1713,3.2025,0;2.8704,2.6353,0;.7909,2.5669,0;.4533,3.113,0;9.3135,.0512,0;8.644,.0516,0;7.9869,2.0674,0;8.5278,2.4621,0;1.5225,2.1698,0;7.7139,1.2146,0;3.4919,1.366,0;

Duplicates CHEMBL5194922

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194922.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194922.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194922.sdf

Formula	C₂₃H₂₈N₄O
MW	376.5
InChIKey	IYSKZYCRWIBACB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.41
logP	5.5353
PSA	51.45
MR	113.256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.06543
PM7_Total_Energy_ev	-4241.86122
PM7_Electronic_Energy_ev	-37753.71015
PM7_Dipole_Debye	7.36247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.918
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	397.54
PM7_COSMO_Volue_cubic_ang	478.64
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	7.918
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	2.4621728462377317
OPENEYE_Name	~{N}-cyclohexyl-2-[4-(cyclopentoxy)phenyl]imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1cc(ccc1c2c(n3c(n2)nccc3)NC4CCCCC4)OC5CCCC5
Canonical_SMILES	C1CCC(CC1)Nc1c(nc2n1cccn2)c1ccc(cc1)OC1CCCC1
InChI	1/C23H28N4O/c1-2-7-18(8-3-1)25-22-21(26-23-24-15-6-16-27(22)23)17-11-13-20(14-12-17)28-19-9-4-5-10-19/h6,11-16,18-19,25H,1-5,7-10H2
InChI_3D	1S/C23H28N4O/c1-2-7-18(8-3-1)25-22-21(26-23-24-15-6-16-27(22)23)17-11-13-20(14-12-17)28-19-9-4-5-10-19/h6,11-16,18-19,25H,1-5,7-10H2
AuxInfo	1/0/N:13,14,15,16,17,10,18,19,20,21,1,2,3,4,12,11,5,22,23,6,7,8,9,25,27,24,26,28/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;s13;s13;;s16;s14;s15;s16;s17;s18s19;s20s21;s7d9;s9d12;s8s9s11;s8s22;s6s23;s1;s2;s3;s4;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.7658,4.5719,0;2.6492,4.1032,0;.9151,4.0461,0;9.7887,1.012,0;9.4807,1.9651,0;2.6822,3.0986,0;.9482,3.0415,0;8.979,.4228,0;8.4763,1.9648,0;1.8319,2.5626,0;8.1711,1.0122,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;1.4323,4.9445,0;2.074,4.9656,0;2.8037,4.5787,0;3.1442,4.0331,0;.4257,3.9436,0;.7296,4.5105,0;10.2457,1.215,0;10.0387,.579,0;9.4286,2.4624,0;9.9699,2.0686,0;3.1713,3.2025,0;2.8704,2.6353,0;.7909,2.5669,0;.4533,3.113,0;9.3135,.0512,0;8.644,.0516,0;7.9869,2.0674,0;8.5278,2.4621,0;1.5225,2.1698,0;7.7139,1.2146,0;3.4919,1.366,0;
Duplicates	CHEMBL5194922
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194922.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194922.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194922.sdf