CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192169 (2534534)

Formula C₂₂H₂₅ClN₈

MW 436.95

InChIKey KRJLIBSPYFKTRO-MZNWULFMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 5.5181

PSA 96.34

MR 123.964

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.5894

PM7_Total_Energy_ev -4794.01179

PM7_Electronic_Energy_ev -41656.396

PM7_Dipole_Debye 4.6253

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.338

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 455.69

PM7_COSMO_Volue_cubic_ang 508.8

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 8.338

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.398

PM7_Electronigativity_ev 4.398

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 2.4546197969543146

OPENEYE_Name ~{N}6-[(4-chlorophenyl)methyl]-1-cyclohexyl-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)pyrazolo[5,4-d]pyrimidine-4,6-diamine

SMILES c1cc(ccc1CNc2nc3c(cnn3C4CCCCC4)c(n2)Nc5cc([nH]n5)C)Cl

Canonical_SMILES Clc1ccc(cc1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)n(nc2)C1CCCCC1

InChI 1/C22H25ClN8/c1-14-11-19(30-29-14)26-20-18-13-25-31(17-5-3-2-4-6-17)21(18)28-22(27-20)24-12-15-7-9-16(23)10-8-15/h7-11,13,17H,2-6,12H2,1H3,(H3,24,26,27,28,29,30)/f/h24,26,29H

InChI_3D 1S/C22H25ClN8/c1-14-11-19(30-29-14)26-20-18-13-25-31(17-5-3-2-4-6-17)21(18)28-22(27-20)24-12-15-7-9-16(23)10-8-15/h7-11,13,17H,2-6,12H2,1H3,(H3,24,26,27,28,29,30)

AuxInfo 1/1/N:21,15,16,17,18,19,1,2,3,4,5,22,6,10,8,9,20,7,12,13,11,14,31,30,23,29,25,24,27,26,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s6;s1d2;s3d4;d5;d7;s5;s7;;;s15;s15;s16;s17;s18s19;s10;s8;d6;s11d14;d13s14;d12;s10s26;s11s20s23;s12s13;s14s22;s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s27;s29;s30;/rC:-3.4653,-.0173,0;-4.3307,-1.5211,0;-4.3365,.4841,0;-5.2019,-1.0197,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-3.4668,-1.0173,0;-5.2092,-.0146,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;1.6096,-5.3532,0;.9933,-4.5657,0;2.6006,-5.2189,0;1.3717,-3.6344,0;2.979,-4.2876,0;2.3665,-3.4907,0;-2.3523,3.6176,0;-2.6,-1.5161,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-6.076,.4842,0;-3.0322,.2327,0;-4.3292,-2.0211,0;-4.3357,.9841,0;-5.6338,-1.2716,0;-.5954,2.8287,0;1.9803,.2786,0;1.7627,-5.8292,0;1.1679,-5.5874,0;.6587,-4.9372,0;.5695,-4.3003,0;3.0894,-5.3243,0;2.5812,-5.7185,0;.8826,-3.5305,0;1.3882,-3.1347,0;3.3158,-3.918,0;3.402,-4.5543,0;2.8089,-3.2577,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-2.9476,1.7861,0;.433,1.25,0;-1.7326,-2.5149,0;

Duplicates CHEMBL5192169

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192169.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192169.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192169.sdf

Formula	C₂₂H₂₅ClN₈
MW	436.95
InChIKey	KRJLIBSPYFKTRO-MZNWULFMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	5.5181
PSA	96.34
MR	123.964
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.5894
PM7_Total_Energy_ev	-4794.01179
PM7_Electronic_Energy_ev	-41656.396
PM7_Dipole_Debye	4.6253
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.338
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	455.69
PM7_COSMO_Volue_cubic_ang	508.8
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	8.338
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.398
PM7_Electronigativity_ev	4.398
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	2.4546197969543146
OPENEYE_Name	~{N}6-[(4-chlorophenyl)methyl]-1-cyclohexyl-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(ccc1CNc2nc3c(cnn3C4CCCCC4)c(n2)Nc5cc([nH]n5)C)Cl
Canonical_SMILES	Clc1ccc(cc1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)n(nc2)C1CCCCC1
InChI	1/C22H25ClN8/c1-14-11-19(30-29-14)26-20-18-13-25-31(17-5-3-2-4-6-17)21(18)28-22(27-20)24-12-15-7-9-16(23)10-8-15/h7-11,13,17H,2-6,12H2,1H3,(H3,24,26,27,28,29,30)/f/h24,26,29H
InChI_3D	1S/C22H25ClN8/c1-14-11-19(30-29-14)26-20-18-13-25-31(17-5-3-2-4-6-17)21(18)28-22(27-20)24-12-15-7-9-16(23)10-8-15/h7-11,13,17H,2-6,12H2,1H3,(H3,24,26,27,28,29,30)
AuxInfo	1/1/N:21,15,16,17,18,19,1,2,3,4,5,22,6,10,8,9,20,7,12,13,11,14,31,30,23,29,25,24,27,26,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s6;s1d2;s3d4;d5;d7;s5;s7;;;s15;s15;s16;s17;s18s19;s10;s8;d6;s11d14;d13s14;d12;s10s26;s11s20s23;s12s13;s14s22;s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s27;s29;s30;/rC:-3.4653,-.0173,0;-4.3307,-1.5211,0;-4.3365,.4841,0;-5.2019,-1.0197,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-3.4668,-1.0173,0;-5.2092,-.0146,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;1.6096,-5.3532,0;.9933,-4.5657,0;2.6006,-5.2189,0;1.3717,-3.6344,0;2.979,-4.2876,0;2.3665,-3.4907,0;-2.3523,3.6176,0;-2.6,-1.5161,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-6.076,.4842,0;-3.0322,.2327,0;-4.3292,-2.0211,0;-4.3357,.9841,0;-5.6338,-1.2716,0;-.5954,2.8287,0;1.9803,.2786,0;1.7627,-5.8292,0;1.1679,-5.5874,0;.6587,-4.9372,0;.5695,-4.3003,0;3.0894,-5.3243,0;2.5812,-5.7185,0;.8826,-3.5305,0;1.3882,-3.1347,0;3.3158,-3.918,0;3.402,-4.5543,0;2.8089,-3.2577,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-2.9476,1.7861,0;.433,1.25,0;-1.7326,-2.5149,0;
Duplicates	CHEMBL5192169
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192169.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192169.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192169.sdf