CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189969 (2532123)

Formula C₂₃H₂₃BrClN₇O

MW 528.84

InChIKey HEGCWVBOIHOHPM-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

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 2

XLogP3 0

XLogP 5.2

logP 6.0642

PSA 110.75

MR 136.127

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.12201

PM7_Total_Energy_ev -5222.80813

PM7_Electronic_Energy_ev -44084.71728

PM7_Dipole_Debye 6.14581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 496.21

PM7_COSMO_Volue_cubic_ang 554.24

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 2.9166748169456067

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

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2N)Br)Cn3cnc4c3nc(nc4NCCCC)Cl

Canonical_SMILES CCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)Br

InChI 1/C23H23BrClN7O/c1-2-3-10-27-20-19-21(31-23(25)30-20)32(13-28-19)12-14-4-6-15(7-5-14)22(33)29-18-9-8-16(24)11-17(18)26/h4-9,11,13H,2-3,10,12,26H2,1H3,(H,29,33)(H,27,30,31)/f/h27,29H

InChI_3D 1S/C23H23BrClN7O/c1-2-3-10-27-20-19-21(31-23(25)30-20)32(13-28-19)12-14-4-6-15(7-5-14)22(33)29-18-9-8-16(24)11-17(18)26/h4-9,11,13H,2-3,10,12,26H2,1H3,(H,29,33)(H,27,30,31)

AuxInfo 1/1/N:19,21,22,3,4,1,2,6,5,23,7,20,8,10,9,14,13,12,11,16,15,18,17,33,32,28,30,24,29,26,25,27,31/E:(4,5)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;;s5;s7d12;s6d7;d11;s11;;s9;;s10;s19;s21;s22;d8s11;s15d17;d16s17;s8s15s20;s13;s12s18;s16s23;d18;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;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;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;-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;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;-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;1.2107,-8.3418,0;1.0294,-9.1886,0;2.2156,-7.2307,0;.433,1.25,0;

Duplicates CHEMBL5189969

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189969.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189969.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189969.sdf

Formula	C₂₃H₂₃BrClN₇O
MW	528.84
InChIKey	HEGCWVBOIHOHPM-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
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	2
XLogP3	0
XLogP	5.2
logP	6.0642
PSA	110.75
MR	136.127
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.12201
PM7_Total_Energy_ev	-5222.80813
PM7_Electronic_Energy_ev	-44084.71728
PM7_Dipole_Debye	6.14581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	496.21
PM7_COSMO_Volue_cubic_ang	554.24
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	2.9166748169456067
OPENEYE_Name	~{N}-(2-amino-4-bromo-phenyl)-4-[[6-(butylamino)-2-chloro-purin-9-yl]methyl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2N)Br)Cn3cnc4c3nc(nc4NCCCC)Cl
Canonical_SMILES	CCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)Br
InChI	1/C23H23BrClN7O/c1-2-3-10-27-20-19-21(31-23(25)30-20)32(13-28-19)12-14-4-6-15(7-5-14)22(33)29-18-9-8-16(24)11-17(18)26/h4-9,11,13H,2-3,10,12,26H2,1H3,(H,29,33)(H,27,30,31)/f/h27,29H
InChI_3D	1S/C23H23BrClN7O/c1-2-3-10-27-20-19-21(31-23(25)30-20)32(13-28-19)12-14-4-6-15(7-5-14)22(33)29-18-9-8-16(24)11-17(18)26/h4-9,11,13H,2-3,10,12,26H2,1H3,(H,29,33)(H,27,30,31)
AuxInfo	1/1/N:19,21,22,3,4,1,2,6,5,23,7,20,8,10,9,14,13,12,11,16,15,18,17,33,32,28,30,24,29,26,25,27,31/E:(4,5)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;;s5;s7d12;s6d7;d11;s11;;s9;;s10;s19;s21;s22;d8s11;s15d17;d16s17;s8s15s20;s13;s12s18;s16s23;d18;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;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;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;-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;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;-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;1.2107,-8.3418,0;1.0294,-9.1886,0;2.2156,-7.2307,0;.433,1.25,0;
Duplicates	CHEMBL5189969
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189969.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189969.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189969.sdf