CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197239 (2540099)

Formula C₂₄H₂₁ClN₈O

MW 472.94

InChIKey ADSBXZMGZWMAQD-HUHUVBGUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.9128

PSA 111.72

MR 133.83

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.94713

PM7_Total_Energy_ev -5280.24212

PM7_Electronic_Energy_ev -47553.14876

PM7_Dipole_Debye 1.58116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 449.47

PM7_COSMO_Volue_cubic_ang 530.75

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -4.5305

PM7_Electronigativity_ev 4.5305

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 2.7060554054054053

OPENEYE_Name 6-[[5-chloro-4-[2-(5-methyl-1~{H}-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-cyclopropyl-isoindolin-1-one

SMILES c1ccc(c(c1)c2nc([nH]n2)C)Nc3c(cnc(n3)Nc4ccc5c(c4)C(=O)N(C5)C6CC6)Cl

Canonical_SMILES Clc1cnc(nc1Nc1ccccc1c1n[nH]c(n1)C)Nc1ccc2c(c1)C(=O)N(C2)C1CC1

InChI 1/C24H21ClN8O/c1-13-27-21(32-31-13)17-4-2-3-5-20(17)29-22-19(25)11-26-24(30-22)28-15-7-6-14-12-33(16-8-9-16)23(34)18(14)10-15/h2-7,10-11,16H,8-9,12H2,1H3,(H,27,31,32)(H2,26,28,29,30)/f/h28-29,31H

InChI_3D 1S/C24H21ClN8O/c1-13-27-21(32-31-13)17-4-2-3-5-20(17)29-22-19(25)11-26-24(30-22)28-15-7-6-14-12-33(16-8-9-16)23(34)18(14)10-15/h2-7,10-11,16H,8-9,12H2,1H3,(H,27,31,32)(H2,26,28,29,30)

AuxInfo 1/1/N:24,1,2,3,5,4,6,21,22,7,8,20,17,11,12,23,9,10,14,13,16,15,19,18,34,25,27,32,31,26,29,28,30,33/E:(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7;s4d10;s6d7;d5s9;d8;s14;s9;;;s10;s11;;s21;s21s22;s17;s8d18;d15s18;s16d17;d16;s17s28;s19s20s23;s13s15;s12s18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s29;s31;s32;/rC:-4.3181,-4.5299,0;-3.4527,-4.0287,0;-5.1877,-4.0361,0;.868,.5079,0;-3.457,-3.0235,0;;.868,-1.5037,0;-2.6059,.4904,0;-5.192,-3.031,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-4.3267,-2.5195,0;-3.4742,-.0159,0;-3.4671,-1.0158,0;-6.0616,-2.5372,0;-7.1522,-1.3425,0;-1.732,-1.0082,0;2.6938,-1.3184,0;2.6938,.311,0;4.4605,-1.4901,0;5.2268,-.8475,0;4.2858,-.5035,0;-7.564,-.4312,0;-1.7306,-.0033,0;-2.6003,-1.5145,0;-6.1723,-1.5419,0;-6.9731,-2.9523,0;-7.6501,-2.2101,0;3.2858,-.5036,0;-4.331,-1.5195,0;-.8653,-1.507,0;3.0028,-2.2695,0;-4.343,.4792,0;-4.3159,-5.0299,0;-3.019,-4.2775,0;-5.6193,-4.2886,0;.868,1.0079,0;-3.0243,-2.7729,0;-.4337,.2487,0;.8677,-2.0037,0;-2.6095,.9904,0;2.4905,.7678,0;3.1268,.561,0;4.7106,-1.9231,0;3.9908,-1.6613,0;5.4772,-.4148,0;5.6096,-1.1692,0;4.373,-.0112,0;-7.1084,-.2253,0;-8.0197,-.6371,0;-7.77,.0244,0;-8.1471,-2.2646,0;-4.7651,-1.2714,0;-.8646,-2.007,0;

Duplicates CHEMBL5197239

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197239.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197239.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197239.sdf

Formula	C₂₄H₂₁ClN₈O
MW	472.94
InChIKey	ADSBXZMGZWMAQD-HUHUVBGUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.9128
PSA	111.72
MR	133.83
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.94713
PM7_Total_Energy_ev	-5280.24212
PM7_Electronic_Energy_ev	-47553.14876
PM7_Dipole_Debye	1.58116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	449.47
PM7_COSMO_Volue_cubic_ang	530.75
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-4.5305
PM7_Electronigativity_ev	4.5305
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	2.7060554054054053
OPENEYE_Name	6-[[5-chloro-4-[2-(5-methyl-1~{H}-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-cyclopropyl-isoindolin-1-one
SMILES	c1ccc(c(c1)c2nc([nH]n2)C)Nc3c(cnc(n3)Nc4ccc5c(c4)C(=O)N(C5)C6CC6)Cl
Canonical_SMILES	Clc1cnc(nc1Nc1ccccc1c1n[nH]c(n1)C)Nc1ccc2c(c1)C(=O)N(C2)C1CC1
InChI	1/C24H21ClN8O/c1-13-27-21(32-31-13)17-4-2-3-5-20(17)29-22-19(25)11-26-24(30-22)28-15-7-6-14-12-33(16-8-9-16)23(34)18(14)10-15/h2-7,10-11,16H,8-9,12H2,1H3,(H,27,31,32)(H2,26,28,29,30)/f/h28-29,31H
InChI_3D	1S/C24H21ClN8O/c1-13-27-21(32-31-13)17-4-2-3-5-20(17)29-22-19(25)11-26-24(30-22)28-15-7-6-14-12-33(16-8-9-16)23(34)18(14)10-15/h2-7,10-11,16H,8-9,12H2,1H3,(H,27,31,32)(H2,26,28,29,30)
AuxInfo	1/1/N:24,1,2,3,5,4,6,21,22,7,8,20,17,11,12,23,9,10,14,13,16,15,19,18,34,25,27,32,31,26,29,28,30,33/E:(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7;s4d10;s6d7;d5s9;d8;s14;s9;;;s10;s11;;s21;s21s22;s17;s8d18;d15s18;s16d17;d16;s17s28;s19s20s23;s13s15;s12s18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s29;s31;s32;/rC:-4.3181,-4.5299,0;-3.4527,-4.0287,0;-5.1877,-4.0361,0;.868,.5079,0;-3.457,-3.0235,0;;.868,-1.5037,0;-2.6059,.4904,0;-5.192,-3.031,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-4.3267,-2.5195,0;-3.4742,-.0159,0;-3.4671,-1.0158,0;-6.0616,-2.5372,0;-7.1522,-1.3425,0;-1.732,-1.0082,0;2.6938,-1.3184,0;2.6938,.311,0;4.4605,-1.4901,0;5.2268,-.8475,0;4.2858,-.5035,0;-7.564,-.4312,0;-1.7306,-.0033,0;-2.6003,-1.5145,0;-6.1723,-1.5419,0;-6.9731,-2.9523,0;-7.6501,-2.2101,0;3.2858,-.5036,0;-4.331,-1.5195,0;-.8653,-1.507,0;3.0028,-2.2695,0;-4.343,.4792,0;-4.3159,-5.0299,0;-3.019,-4.2775,0;-5.6193,-4.2886,0;.868,1.0079,0;-3.0243,-2.7729,0;-.4337,.2487,0;.8677,-2.0037,0;-2.6095,.9904,0;2.4905,.7678,0;3.1268,.561,0;4.7106,-1.9231,0;3.9908,-1.6613,0;5.4772,-.4148,0;5.6096,-1.1692,0;4.373,-.0112,0;-7.1084,-.2253,0;-8.0197,-.6371,0;-7.77,.0244,0;-8.1471,-2.2646,0;-4.7651,-1.2714,0;-.8646,-2.007,0;
Duplicates	CHEMBL5197239
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197239.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197239.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197239.sdf