CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187989 (2529929)

Formula C₂₄H₂₁ClN₈O

MW 472.94

InChIKey KLQPGAPPQJPVJL-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 132.81308

PM7_Total_Energy_ev -5280.3804

PM7_Electronic_Energy_ev -47405.4139

PM7_Dipole_Debye 9.03422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 453.53

PM7_COSMO_Volue_cubic_ang 532.15

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 2.9487579436838027

OPENEYE_Name 5-[[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)CN(C5=O)C6CC6)Cl

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

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

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

AuxInfo 1/1/N:24,1,2,3,5,6,21,22,4,7,8,20,17,11,12,23,10,9,14,13,16,15,19,18,34,25,27,32,31,26,29,28,30,33/E:(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;s7d10;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:-.6197,-2.6239,0;-.6226,-1.6238,0;-1.4814,-3.1314,0;.868,-.4979,0;-1.4961,-1.1263,0;;.868,1.5137,0;-4.1174,1.3638,0;-2.3548,-2.6339,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-2.3666,-1.6288,0;-4.1116,.3587,0;-3.2413,-.1338,0;-3.2165,-3.1414,0;-4.2878,-4.3535,0;-2.3827,1.3739,0;2.6938,-.3126,0;2.6938,1.3168,0;4.4605,-.4843,0;5.2268,.1583,0;4.2858,.5023,0;-4.685,-5.2712,0;-3.253,1.8763,0;-2.3768,.3688,0;-3.3112,-4.1384,0;-4.1345,-2.741,0;-4.7995,-3.4939,0;3.2858,.5022,0;-3.2355,-1.1338,0;-1.5181,1.8764,0;3.0028,-1.2637,0;-4.974,-.1475,0;-.1853,-2.8714,0;-.1907,-1.372,0;-1.4778,-3.6314,0;.8677,-.9979,0;-1.4975,-.6263,0;-.4327,-.2506,0;.868,2.0137,0;-4.5526,1.61,0;2.4905,1.7736,0;3.1268,1.5668,0;4.7106,-.9173,0;3.9908,-.6555,0;5.4772,.591,0;5.6096,-.1634,0;4.373,.9946,0;-4.2261,-5.4698,0;-5.1439,-5.0726,0;-4.8836,-5.7301,0;-5.2973,-3.4474,0;-3.6671,-1.3863,0;-1.5195,2.3764,0;

Duplicates CHEMBL5187989

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187989.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187989.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187989.sdf

Formula	C₂₄H₂₁ClN₈O
MW	472.94
InChIKey	KLQPGAPPQJPVJL-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	132.81308
PM7_Total_Energy_ev	-5280.3804
PM7_Electronic_Energy_ev	-47405.4139
PM7_Dipole_Debye	9.03422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	453.53
PM7_COSMO_Volue_cubic_ang	532.15
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	2.9487579436838027
OPENEYE_Name	5-[[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)CN(C5=O)C6CC6)Cl
Canonical_SMILES	Clc1cnc(nc1Nc1ccccc1c1n[nH]c(n1)C)Nc1ccc2c(c1)CN(C2=O)C1CC1
InChI	1/C24H21ClN8O/c1-13-27-21(32-31-13)18-4-2-3-5-20(18)29-22-19(25)11-26-24(30-22)28-15-6-9-17-14(10-15)12-33(23(17)34)16-7-8-16/h2-6,9-11,16H,7-8,12H2,1H3,(H,27,31,32)(H2,26,28,29,30)/f/h28-29,31H
InChI_3D	1S/C24H21ClN8O/c1-13-27-21(32-31-13)18-4-2-3-5-20(18)29-22-19(25)11-26-24(30-22)28-15-6-9-17-14(10-15)12-33(23(17)34)16-7-8-16/h2-6,9-11,16H,7-8,12H2,1H3,(H,27,31,32)(H2,26,28,29,30)
AuxInfo	1/1/N:24,1,2,3,5,6,21,22,4,7,8,20,17,11,12,23,10,9,14,13,16,15,19,18,34,25,27,32,31,26,29,28,30,33/E:(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;s7d10;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:-.6197,-2.6239,0;-.6226,-1.6238,0;-1.4814,-3.1314,0;.868,-.4979,0;-1.4961,-1.1263,0;;.868,1.5137,0;-4.1174,1.3638,0;-2.3548,-2.6339,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-2.3666,-1.6288,0;-4.1116,.3587,0;-3.2413,-.1338,0;-3.2165,-3.1414,0;-4.2878,-4.3535,0;-2.3827,1.3739,0;2.6938,-.3126,0;2.6938,1.3168,0;4.4605,-.4843,0;5.2268,.1583,0;4.2858,.5023,0;-4.685,-5.2712,0;-3.253,1.8763,0;-2.3768,.3688,0;-3.3112,-4.1384,0;-4.1345,-2.741,0;-4.7995,-3.4939,0;3.2858,.5022,0;-3.2355,-1.1338,0;-1.5181,1.8764,0;3.0028,-1.2637,0;-4.974,-.1475,0;-.1853,-2.8714,0;-.1907,-1.372,0;-1.4778,-3.6314,0;.8677,-.9979,0;-1.4975,-.6263,0;-.4327,-.2506,0;.868,2.0137,0;-4.5526,1.61,0;2.4905,1.7736,0;3.1268,1.5668,0;4.7106,-.9173,0;3.9908,-.6555,0;5.4772,.591,0;5.6096,-.1634,0;4.373,.9946,0;-4.2261,-5.4698,0;-5.1439,-5.0726,0;-4.8836,-5.7301,0;-5.2973,-3.4474,0;-3.6671,-1.3863,0;-1.5195,2.3764,0;
Duplicates	CHEMBL5187989
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187989.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187989.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187989.sdf