CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186622 (2528479)

Formula C₂₀H₁₈ClN₇O

MW 407.86

InChIKey KWLQOVHDALHTOO-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

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 3.01

logP 4.1314

PSA 110.75

MR 114.006

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.0415

PM7_Total_Energy_ev -4563.92229

PM7_Electronic_Energy_ev -36255.21135

PM7_Dipole_Debye 4.43632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 412.1

PM7_COSMO_Volue_cubic_ang 460.44

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 2.768796198521647

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

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)Cn3cnc4c3nc(nc4NC)Cl

Canonical_SMILES CNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C20H18ClN7O/c1-23-17-16-18(27-20(21)26-17)28(11-24-16)10-12-6-8-13(9-7-12)19(29)25-15-5-3-2-4-14(15)22/h2-9,11H,10,22H2,1H3,(H,25,29)(H,23,26,27)/f/h23,25H

InChI_3D 1S/C20H18ClN7O/c1-23-17-16-18(27-20(21)26-17)28(11-24-16)10-12-6-8-13(9-7-12)19(29)25-15-5-3-2-4-14(15)22/h2-9,11H,10,22H2,1H3,(H,25,29)(H,23,26,27)

AuxInfo 1/1/N:19,1,2,7,8,5,6,3,4,20,9,11,10,13,14,12,16,15,18,17,29,25,27,21,26,23,22,24,28/E:(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;;d7;d8s13;d12;s12;;s10;;s11;d9s12;s15d17;d16s17;s9s15s20;s13;s14s18;s16s19;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s25;s25;s26;s27;/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;.866,1.5,0;2.1348,-2.7774,0;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;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;6.1612,-6.7483,0;6.803,-7.3297,0;4.6866,-6.428,0;-.433,1.25,0;

Duplicates CHEMBL5186622

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186622.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186622.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186622.sdf

Formula	C₂₀H₁₈ClN₇O
MW	407.86
InChIKey	KWLQOVHDALHTOO-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
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	3.01
logP	4.1314
PSA	110.75
MR	114.006
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.0415
PM7_Total_Energy_ev	-4563.92229
PM7_Electronic_Energy_ev	-36255.21135
PM7_Dipole_Debye	4.43632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	412.1
PM7_COSMO_Volue_cubic_ang	460.44
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	2.768796198521647
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)Cn3cnc4c3nc(nc4NC)Cl
Canonical_SMILES	CNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C20H18ClN7O/c1-23-17-16-18(27-20(21)26-17)28(11-24-16)10-12-6-8-13(9-7-12)19(29)25-15-5-3-2-4-14(15)22/h2-9,11H,10,22H2,1H3,(H,25,29)(H,23,26,27)/f/h23,25H
InChI_3D	1S/C20H18ClN7O/c1-23-17-16-18(27-20(21)26-17)28(11-24-16)10-12-6-8-13(9-7-12)19(29)25-15-5-3-2-4-14(15)22/h2-9,11H,10,22H2,1H3,(H,25,29)(H,23,26,27)
AuxInfo	1/1/N:19,1,2,7,8,5,6,3,4,20,9,11,10,13,14,12,16,15,18,17,29,25,27,21,26,23,22,24,28/E:(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;;d7;d8s13;d12;s12;;s10;;s11;d9s12;s15d17;d16s17;s9s15s20;s13;s14s18;s16s19;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s25;s25;s26;s27;/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;.866,1.5,0;2.1348,-2.7774,0;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;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;6.1612,-6.7483,0;6.803,-7.3297,0;4.6866,-6.428,0;-.433,1.25,0;
Duplicates	CHEMBL5186622
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186622.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186622.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186622.sdf