CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199216 (2542170)

Formula C₂₃H₂₃BrClN₇O

MW 528.84

InChIKey FODQFUUEBSXDKL-LBOYIXSDNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.99

logP 5.6254

PSA 101.96

MR 136.222

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.3293

PM7_Total_Energy_ev -5222.55812

PM7_Electronic_Energy_ev -45489.61285

PM7_Dipole_Debye 6.40887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 480.18

PM7_COSMO_Volue_cubic_ang 554.87

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 2.878313599635084

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

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2N)Br)Cn3cnc4c3nc(nc4N(CC)CC)Cl

Canonical_SMILES CCN(c1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)Br)CC

InChI 1/C23H23BrClN7O/c1-3-31(4-2)20-19-21(30-23(25)29-20)32(13-27-19)12-14-5-7-15(8-6-14)22(33)28-18-10-9-16(24)11-17(18)26/h5-11,13H,3-4,12,26H2,1-2H3,(H,28,33)/f/h28H

InChI_3D 1S/C23H23BrClN7O/c1-3-31(4-2)20-19-21(30-23(25)29-20)32(13-27-19)12-14-5-7-15(8-6-14)22(33)28-18-10-9-16(24)11-17(18)26/h5-11,13H,3-4,12,26H2,1-2H3,(H,28,33)

AuxInfo 1/1/N:19,20,22,23,3,4,1,2,6,5,7,21,8,10,9,14,13,12,11,16,15,18,17,33,32,28,24,29,26,25,30,27,31/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;;s5;s7d12;s6d7;d11;s11;;s9;;;s10;s19;s20;d8s11;s15d17;d16s17;s8s15s21;s13;s12s18;s16s22s23;d18;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;/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;-1.7321,2,0;1.7321,2,0;2.1348,-2.7774,0;-.866,1.5,0;.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;-1.9821,1.567,0;-1.4821,2.433,0;-2.1651,2.25,0;1.9821,1.567,0;2.1651,2.25,0;1.4821,2.433,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.616,1.933,0;-1.116,1.067,0;1.116,1.067,0;.616,1.933,0;1.2107,-8.3418,0;1.0294,-9.1886,0;2.2156,-7.2307,0;

Duplicates CHEMBL5199216

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199216.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199216.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199216.sdf

Formula	C₂₃H₂₃BrClN₇O
MW	528.84
InChIKey	FODQFUUEBSXDKL-LBOYIXSDNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.99
logP	5.6254
PSA	101.96
MR	136.222
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.3293
PM7_Total_Energy_ev	-5222.55812
PM7_Electronic_Energy_ev	-45489.61285
PM7_Dipole_Debye	6.40887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	480.18
PM7_COSMO_Volue_cubic_ang	554.87
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	2.878313599635084
OPENEYE_Name	~{N}-(2-amino-4-bromo-phenyl)-4-[[2-chloro-6-(diethylamino)purin-9-yl]methyl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2N)Br)Cn3cnc4c3nc(nc4N(CC)CC)Cl
Canonical_SMILES	CCN(c1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)Br)CC
InChI	1/C23H23BrClN7O/c1-3-31(4-2)20-19-21(30-23(25)29-20)32(13-27-19)12-14-5-7-15(8-6-14)22(33)28-18-10-9-16(24)11-17(18)26/h5-11,13H,3-4,12,26H2,1-2H3,(H,28,33)/f/h28H
InChI_3D	1S/C23H23BrClN7O/c1-3-31(4-2)20-19-21(30-23(25)29-20)32(13-27-19)12-14-5-7-15(8-6-14)22(33)28-18-10-9-16(24)11-17(18)26/h5-11,13H,3-4,12,26H2,1-2H3,(H,28,33)
AuxInfo	1/1/N:19,20,22,23,3,4,1,2,6,5,7,21,8,10,9,14,13,12,11,16,15,18,17,33,32,28,24,29,26,25,30,27,31/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;;s5;s7d12;s6d7;d11;s11;;s9;;;s10;s19;s20;d8s11;s15d17;d16s17;s8s15s21;s13;s12s18;s16s22s23;d18;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;/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;-1.7321,2,0;1.7321,2,0;2.1348,-2.7774,0;-.866,1.5,0;.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;-1.9821,1.567,0;-1.4821,2.433,0;-2.1651,2.25,0;1.9821,1.567,0;2.1651,2.25,0;1.4821,2.433,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.616,1.933,0;-1.116,1.067,0;1.116,1.067,0;.616,1.933,0;1.2107,-8.3418,0;1.0294,-9.1886,0;2.2156,-7.2307,0;
Duplicates	CHEMBL5199216
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199216.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199216.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199216.sdf