CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196817 (2539649)

Formula C₂₃H₂₄ClN₇O

MW 449.94

InChIKey UTSVDUQIDLMZLA-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 9

Unbranched_Chain 5

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 4.4

logP 5.3017

PSA 110.75

MR 128.427

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.66243

PM7_Total_Energy_ev -5013.8554

PM7_Electronic_Energy_ev -42178.55247

PM7_Dipole_Debye 4.84209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 471.72

PM7_COSMO_Volue_cubic_ang 524.18

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 2.753571178952921

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[6-(butylamino)-2-chloro-purin-9-yl]methyl]benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)Cn3cnc4c3nc(nc4NCCCC)Cl

Canonical_SMILES CCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccccc1N

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

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

AuxInfo 1/1/N:19,21,22,1,2,7,8,5,6,3,4,23,20,9,11,10,13,14,12,16,15,18,17,32,28,30,24,29,26,25,27,31/E:(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;;d7;d8s13;d12;s12;;s10;;s11;s19;s21;s22;d9s12;s15d17;d16s17;s9s15s20;s13;s14s18;s16s23;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;s30;/rC:5.2821,-9.6626,0;4.3034,-9.4575,0;2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;5.9535,-8.9214,0;3.9928,-8.5015,0;2.4178,-1.0115,0;3.0649,-5.6405,0;2.4437,-3.7284,0;.868,-.5079,0;5.6429,-7.9654,0;4.661,-7.7506,0;.868,-1.515,0;;-.868,-1.5137,0;3.3739,-6.5915,0;-3.4641,3,0;2.1348,-2.7774,0;-2.5981,2.5,0;-1.7321,2,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;6.3143,-7.2243,0;4.352,-6.7995,0;0,1,0;2.7047,-7.3347,0;-1.7333,-2.0149,0;5.4366,-10.1382,0;3.9693,-9.8295,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;6.4424,-9.0261,0;3.5034,-8.3989,0;2.9178,-1.0115,0;-3.7141,2.567,0;-3.2141,3.433,0;-3.8971,3.25,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;6.1612,-6.7483,0;6.803,-7.3297,0;4.6866,-6.428,0;.433,1.25,0;

Duplicates CHEMBL5196817

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196817.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196817.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196817.sdf

Formula	C₂₃H₂₄ClN₇O
MW	449.94
InChIKey	UTSVDUQIDLMZLA-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	9
Unbranched_Chain	5
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	4.4
logP	5.3017
PSA	110.75
MR	128.427
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.66243
PM7_Total_Energy_ev	-5013.8554
PM7_Electronic_Energy_ev	-42178.55247
PM7_Dipole_Debye	4.84209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	471.72
PM7_COSMO_Volue_cubic_ang	524.18
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	2.753571178952921
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[6-(butylamino)-2-chloro-purin-9-yl]methyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)Cn3cnc4c3nc(nc4NCCCC)Cl
Canonical_SMILES	CCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C23H24ClN7O/c1-2-3-12-26-20-19-21(30-23(24)29-20)31(14-27-19)13-15-8-10-16(11-9-15)22(32)28-18-7-5-4-6-17(18)25/h4-11,14H,2-3,12-13,25H2,1H3,(H,28,32)(H,26,29,30)/f/h26,28H
InChI_3D	1S/C23H24ClN7O/c1-2-3-12-26-20-19-21(30-23(24)29-20)31(14-27-19)13-15-8-10-16(11-9-15)22(32)28-18-7-5-4-6-17(18)25/h4-11,14H,2-3,12-13,25H2,1H3,(H,28,32)(H,26,29,30)
AuxInfo	1/1/N:19,21,22,1,2,7,8,5,6,3,4,23,20,9,11,10,13,14,12,16,15,18,17,32,28,30,24,29,26,25,27,31/E:(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;;d7;d8s13;d12;s12;;s10;;s11;s19;s21;s22;d9s12;s15d17;d16s17;s9s15s20;s13;s14s18;s16s23;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;s30;/rC:5.2821,-9.6626,0;4.3034,-9.4575,0;2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;5.9535,-8.9214,0;3.9928,-8.5015,0;2.4178,-1.0115,0;3.0649,-5.6405,0;2.4437,-3.7284,0;.868,-.5079,0;5.6429,-7.9654,0;4.661,-7.7506,0;.868,-1.515,0;;-.868,-1.5137,0;3.3739,-6.5915,0;-3.4641,3,0;2.1348,-2.7774,0;-2.5981,2.5,0;-1.7321,2,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;6.3143,-7.2243,0;4.352,-6.7995,0;0,1,0;2.7047,-7.3347,0;-1.7333,-2.0149,0;5.4366,-10.1382,0;3.9693,-9.8295,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;6.4424,-9.0261,0;3.5034,-8.3989,0;2.9178,-1.0115,0;-3.7141,2.567,0;-3.2141,3.433,0;-3.8971,3.25,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;6.1612,-6.7483,0;6.803,-7.3297,0;4.6866,-6.428,0;.433,1.25,0;
Duplicates	CHEMBL5196817
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196817.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196817.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196817.sdf