CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199180 (2542131)

Formula C₂₀H₁₇BrClN₇O

MW 486.76

InChIKey LWJAAMSZVNNPMP-PWIKPTQSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

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 3.81

logP 4.8939

PSA 110.75

MR 121.706

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.51682

PM7_Total_Energy_ev -4772.87432

PM7_Electronic_Energy_ev -38072.45187

PM7_Dipole_Debye 5.76119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 436.72

PM7_COSMO_Volue_cubic_ang 489.86

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 2.9313385239466108

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

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2N)Br)Cn3cnc4c3nc(nc4NC)Cl

Canonical_SMILES CNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)Br

InChI 1/C20H17BrClN7O/c1-24-17-16-18(28-20(22)27-17)29(10-25-16)9-11-2-4-12(5-3-11)19(30)26-15-7-6-13(21)8-14(15)23/h2-8,10H,9,23H2,1H3,(H,26,30)(H,24,27,28)/f/h24,26H

InChI_3D 1S/C20H17BrClN7O/c1-24-17-16-18(28-20(22)27-17)29(10-25-16)9-11-2-4-12(5-3-11)19(30)26-15-7-6-13(21)8-14(15)23/h2-8,10H,9,23H2,1H3,(H,26,30)(H,24,27,28)

AuxInfo 1/1/N:19,3,4,1,2,6,5,7,20,8,10,9,14,13,12,11,16,15,18,17,30,29,25,27,21,26,23,22,24,28/E:(2,3)(4,5)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNNOClBrHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;;s5;s7d12;s6d7;d11;s11;;s9;;s10;d8s11;s15d17;d16s17;s8s15s20;s13;s12s18;s16s19;d18;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s25;s25;s26;s27;/rC:2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;3.9924,-8.4909,0;4.303,-9.4469,0;2.6529,-9.9829,0;2.4178,-1.0115,0;3.0649,-5.6405,0;2.4437,-3.7284,0;.868,-.5079,0;3.0137,-8.2857,0;2.3423,-9.0269,0;3.6348,-10.1978,0;.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;1.3645,-8.8175,0;2.7047,-7.3347,0;0,1,0;4.352,-6.7995,0;-1.7333,-2.0149,0;3.9438,-11.1488,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;4.3265,-8.1188,0;4.7924,-9.5494,0;2.3172,-10.3535,0;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;1.2107,-8.3418,0;1.0294,-9.1886,0;2.2156,-7.2307,0;-.433,1.25,0;

Duplicates CHEMBL5199180

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199180.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199180.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199180.sdf

Formula	C₂₀H₁₇BrClN₇O
MW	486.76
InChIKey	LWJAAMSZVNNPMP-PWIKPTQSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
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	3.81
logP	4.8939
PSA	110.75
MR	121.706
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.51682
PM7_Total_Energy_ev	-4772.87432
PM7_Electronic_Energy_ev	-38072.45187
PM7_Dipole_Debye	5.76119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	436.72
PM7_COSMO_Volue_cubic_ang	489.86
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	2.9313385239466108
OPENEYE_Name	~{N}-(2-amino-4-bromo-phenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2N)Br)Cn3cnc4c3nc(nc4NC)Cl
Canonical_SMILES	CNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)Br
InChI	1/C20H17BrClN7O/c1-24-17-16-18(28-20(22)27-17)29(10-25-16)9-11-2-4-12(5-3-11)19(30)26-15-7-6-13(21)8-14(15)23/h2-8,10H,9,23H2,1H3,(H,26,30)(H,24,27,28)/f/h24,26H
InChI_3D	1S/C20H17BrClN7O/c1-24-17-16-18(28-20(22)27-17)29(10-25-16)9-11-2-4-12(5-3-11)19(30)26-15-7-6-13(21)8-14(15)23/h2-8,10H,9,23H2,1H3,(H,26,30)(H,24,27,28)
AuxInfo	1/1/N:19,3,4,1,2,6,5,7,20,8,10,9,14,13,12,11,16,15,18,17,30,29,25,27,21,26,23,22,24,28/E:(2,3)(4,5)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNNOClBrHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;;s5;s7d12;s6d7;d11;s11;;s9;;s10;d8s11;s15d17;d16s17;s8s15s20;s13;s12s18;s16s19;d18;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s25;s25;s26;s27;/rC:2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;3.9924,-8.4909,0;4.303,-9.4469,0;2.6529,-9.9829,0;2.4178,-1.0115,0;3.0649,-5.6405,0;2.4437,-3.7284,0;.868,-.5079,0;3.0137,-8.2857,0;2.3423,-9.0269,0;3.6348,-10.1978,0;.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;1.3645,-8.8175,0;2.7047,-7.3347,0;0,1,0;4.352,-6.7995,0;-1.7333,-2.0149,0;3.9438,-11.1488,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;4.3265,-8.1188,0;4.7924,-9.5494,0;2.3172,-10.3535,0;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;1.2107,-8.3418,0;1.0294,-9.1886,0;2.2156,-7.2307,0;-.433,1.25,0;
Duplicates	CHEMBL5199180
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199180.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199180.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199180.sdf