CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189050 (2531081)

Formula C₂₃H₂₄ClN₇O

MW 449.94

InChIKey UZDQUBGHXRGIDR-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 5.22

PSA 110.75

MR 128.586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.21739

PM7_Total_Energy_ev -5014.04064

PM7_Electronic_Energy_ev -42293.6794

PM7_Dipole_Debye 4.47028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.238

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 470.39

PM7_COSMO_Volue_cubic_ang 519.73

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.238

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 2.687532808749

OPENEYE_Name ~{N}-(2-amino-4-methyl-phenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2N)C)Cn3cnc4c3nc(nc4NCCC)Cl

Canonical_SMILES CCCNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)C

InChI 1/C23H24ClN7O/c1-3-10-26-20-19-21(30-23(24)29-20)31(13-27-19)12-15-5-7-16(8-6-15)22(32)28-18-9-4-14(2)11-17(18)25/h4-9,11,13H,3,10,12,25H2,1-2H3,(H,28,32)(H,26,29,30)/f/h26,28H

InChI_3D 1S/C23H24ClN7O/c1-3-10-26-20-19-21(30-23(24)29-20)31(13-27-19)12-15-5-7-16(8-6-15)22(32)28-18-9-4-14(2)11-17(18)25/h4-9,11,13H,3,10,12,25H2,1-2H3,(H,28,32)(H,26,29,30)

AuxInfo 1/1/N:20,19,22,5,3,4,1,2,6,23,7,21,8,11,10,9,14,13,12,16,15,18,17,32,28,30,24,29,26,25,27,31/E:(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;s5d7;;s6;s7d13;d12;s12;;s9;s11;;s10;s20;s22;d8s12;s15d17;d16s17;s8s15s21;s14;s13s18;s16s23;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;s30;/rC:2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;4.3065,-9.443,0;3.9975,-8.4919,0;2.6579,-9.9839,0;2.4178,-1.0115,0;3.0649,-5.6405,0;2.4437,-3.7284,0;3.6417,-10.19,0;.868,-.5079,0;3.0137,-8.2857,0;2.3389,-9.0307,0;.868,-1.515,0;;-.868,-1.5137,0;3.3739,-6.5915,0;3.9549,-11.1397,0;-2.5981,2.5,0;2.1348,-2.7774,0;-1.7321,2,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.3601,-8.8256,0;2.7047,-7.3347,0;0,1,0;4.352,-6.7995,0;-1.7333,-2.0149,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;4.7959,-9.5455,0;4.3315,-8.1198,0;2.3255,-10.3574,0;2.9178,-1.0115,0;3.48,-11.2963,0;4.4297,-10.9831,0;4.1114,-11.6146,0;-2.8481,2.067,0;-2.3481,2.933,0;-3.0311,2.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;1.2042,-8.3505,0;1.0266,-9.1982,0;2.2156,-7.2307,0;.433,1.25,0;

Duplicates CHEMBL5189050

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189050.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189050.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189050.sdf

Formula	C₂₃H₂₄ClN₇O
MW	449.94
InChIKey	UZDQUBGHXRGIDR-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	5.22
PSA	110.75
MR	128.586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.21739
PM7_Total_Energy_ev	-5014.04064
PM7_Electronic_Energy_ev	-42293.6794
PM7_Dipole_Debye	4.47028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.238
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	470.39
PM7_COSMO_Volue_cubic_ang	519.73
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.238
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	2.687532808749
OPENEYE_Name	~{N}-(2-amino-4-methyl-phenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2N)C)Cn3cnc4c3nc(nc4NCCC)Cl
Canonical_SMILES	CCCNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)C
InChI	1/C23H24ClN7O/c1-3-10-26-20-19-21(30-23(24)29-20)31(13-27-19)12-15-5-7-16(8-6-15)22(32)28-18-9-4-14(2)11-17(18)25/h4-9,11,13H,3,10,12,25H2,1-2H3,(H,28,32)(H,26,29,30)/f/h26,28H
InChI_3D	1S/C23H24ClN7O/c1-3-10-26-20-19-21(30-23(24)29-20)31(13-27-19)12-15-5-7-16(8-6-15)22(32)28-18-9-4-14(2)11-17(18)25/h4-9,11,13H,3,10,12,25H2,1-2H3,(H,28,32)(H,26,29,30)
AuxInfo	1/1/N:20,19,22,5,3,4,1,2,6,23,7,21,8,11,10,9,14,13,12,16,15,18,17,32,28,30,24,29,26,25,27,31/E:(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;s5d7;;s6;s7d13;d12;s12;;s9;s11;;s10;s20;s22;d8s12;s15d17;d16s17;s8s15s21;s14;s13s18;s16s23;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;s30;/rC:2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;4.3065,-9.443,0;3.9975,-8.4919,0;2.6579,-9.9839,0;2.4178,-1.0115,0;3.0649,-5.6405,0;2.4437,-3.7284,0;3.6417,-10.19,0;.868,-.5079,0;3.0137,-8.2857,0;2.3389,-9.0307,0;.868,-1.515,0;;-.868,-1.5137,0;3.3739,-6.5915,0;3.9549,-11.1397,0;-2.5981,2.5,0;2.1348,-2.7774,0;-1.7321,2,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.3601,-8.8256,0;2.7047,-7.3347,0;0,1,0;4.352,-6.7995,0;-1.7333,-2.0149,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;4.7959,-9.5455,0;4.3315,-8.1198,0;2.3255,-10.3574,0;2.9178,-1.0115,0;3.48,-11.2963,0;4.4297,-10.9831,0;4.1114,-11.6146,0;-2.8481,2.067,0;-2.3481,2.933,0;-3.0311,2.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;1.2042,-8.3505,0;1.0266,-9.1982,0;2.2156,-7.2307,0;.433,1.25,0;
Duplicates	CHEMBL5189050
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189050.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189050.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189050.sdf