CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199302 (2542262)

Formula C₂₆H₂₈ClN₉O

MW 518.02

InChIKey VHNKCYMTHULJMY-PUXXYCQMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.71

logP 4.5385

PSA 104.1

MR 152.64

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.62635

PM7_Total_Energy_ev -5807.53694

PM7_Electronic_Energy_ev -54084.79741

PM7_Dipole_Debye 6.86789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.673

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 512.58

PM7_COSMO_Volue_cubic_ang 599.87

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 7.673

PM7_Energy_Gap_ev 7.143

PM7_Global_Hardness_ev 3.5715

PM7_Global_Softness_ev 0.2799944001119978

PM7_Chemical_Potential_ev -4.1015

PM7_Electronigativity_ev 4.1015

PM7_Back_Donation_Energy_ev -0.892875

PM7_Electrophilicity_ev 2.3550752134957302

OPENEYE_Name 1-[4-[4-[[5-chloro-4-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

SMILES c1ccc(c(c1)c2nc(n(n2)C)C)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C(=O)C)Cl

Canonical_SMILES CC(=O)N1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1nn(c(n1)C)C)Cl

InChI 1/C26H28ClN9O/c1-17-29-24(33-34(17)3)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-19-8-10-20(11-9-19)36-14-12-35(13-15-36)18(2)37/h4-11,16H,12-15H2,1-3H3,(H2,28,30,31,32)/f/h30-31H

InChI_3D 1S/C26H28ClN9O/c1-17-29-24(33-34(17)3)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-19-8-10-20(11-9-19)36-14-12-35(13-15-36)18(2)37/h4-11,16H,12-15H2,1-3H3,(H2,28,30,31,32)

AuxInfo 1/1/N:24,25,26,1,2,3,6,7,8,4,5,22,23,20,21,9,17,19,12,11,10,14,13,16,15,18,37,27,29,35,34,28,30,31,33,32,36/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;s7d8;d6s10;d9;s14;s10;;;;;;s20;s21;s17;s19;;s9d18;d15s18;s16d17;d16;s17s26s30;s11s20s21;s19s22s23;s13s15;s12s18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s34;s35;/rC:-1.7397,-3.7528,0;-1.7426,-2.7528,0;-.8751,-4.2553,0;4.3389,-.5102,0;5.2108,.9899,0;-.8721,-2.2502,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;-.0046,-3.7527,0;5.205,-.0101,0;3.4668,1.0001,0;.0014,-2.7476,0;;.8674,-.4976,0;.86,-4.2553,0;1.9383,-5.4611,0;1.7348,1.0051,0;8.6721,-2.0253,0;6.0639,-1.5126,0;6.9356,-.0127,0;6.9329,-2.0177,0;7.8046,-.5178,0;2.3408,-6.3765,0;8.6692,-3.0253,0;3.4402,-4.4997,0;.8674,1.5126,0;1.7348,0,0;.9605,-5.2517,0;1.7757,-3.8495,0;2.4451,-4.5986,0;6.0696,-.5126,0;7.8075,-1.5228,0;.8674,-2.2476,0;2.6023,1.5026,0;9.5396,-1.5278,0;-.8653,-.5012,0;-2.1727,-4.0028,0;-2.176,-2.5034,0;-.8758,-4.7553,0;4.3382,-1.0102,0;5.6449,1.238,0;-.8735,-1.7502,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;5.5719,-1.4235,0;5.8911,-1.9818,0;7.2578,.3696,0;6.6147,.3706,0;6.6097,-2.3991,0;7.2517,-2.4029,0;8.2971,-.6042,0;7.9761,-.0481,0;1.8832,-6.5778,0;2.5421,-6.8342,0;2.7985,-6.1752,0;9.1692,-3.0267,0;8.1692,-3.0238,0;8.6678,-3.5253,0;3.4896,-4.9973,0;3.3907,-4.0022,0;3.9377,-4.4503,0;1.3004,-2.4976,0;2.6037,2.0026,0;

Duplicates CHEMBL5199302

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199302.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199302.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199302.sdf

Formula	C₂₆H₂₈ClN₉O
MW	518.02
InChIKey	VHNKCYMTHULJMY-PUXXYCQMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.71
logP	4.5385
PSA	104.1
MR	152.64
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.62635
PM7_Total_Energy_ev	-5807.53694
PM7_Electronic_Energy_ev	-54084.79741
PM7_Dipole_Debye	6.86789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.673
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	512.58
PM7_COSMO_Volue_cubic_ang	599.87
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	7.673
PM7_Energy_Gap_ev	7.143
PM7_Global_Hardness_ev	3.5715
PM7_Global_Softness_ev	0.2799944001119978
PM7_Chemical_Potential_ev	-4.1015
PM7_Electronigativity_ev	4.1015
PM7_Back_Donation_Energy_ev	-0.892875
PM7_Electrophilicity_ev	2.3550752134957302
OPENEYE_Name	1-[4-[4-[[5-chloro-4-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILES	c1ccc(c(c1)c2nc(n(n2)C)C)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C(=O)C)Cl
Canonical_SMILES	CC(=O)N1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1nn(c(n1)C)C)Cl
InChI	1/C26H28ClN9O/c1-17-29-24(33-34(17)3)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-19-8-10-20(11-9-19)36-14-12-35(13-15-36)18(2)37/h4-11,16H,12-15H2,1-3H3,(H2,28,30,31,32)/f/h30-31H
InChI_3D	1S/C26H28ClN9O/c1-17-29-24(33-34(17)3)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-19-8-10-20(11-9-19)36-14-12-35(13-15-36)18(2)37/h4-11,16H,12-15H2,1-3H3,(H2,28,30,31,32)
AuxInfo	1/1/N:24,25,26,1,2,3,6,7,8,4,5,22,23,20,21,9,17,19,12,11,10,14,13,16,15,18,37,27,29,35,34,28,30,31,33,32,36/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;s7d8;d6s10;d9;s14;s10;;;;;;s20;s21;s17;s19;;s9d18;d15s18;s16d17;d16;s17s26s30;s11s20s21;s19s22s23;s13s15;s12s18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s34;s35;/rC:-1.7397,-3.7528,0;-1.7426,-2.7528,0;-.8751,-4.2553,0;4.3389,-.5102,0;5.2108,.9899,0;-.8721,-2.2502,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;-.0046,-3.7527,0;5.205,-.0101,0;3.4668,1.0001,0;.0014,-2.7476,0;;.8674,-.4976,0;.86,-4.2553,0;1.9383,-5.4611,0;1.7348,1.0051,0;8.6721,-2.0253,0;6.0639,-1.5126,0;6.9356,-.0127,0;6.9329,-2.0177,0;7.8046,-.5178,0;2.3408,-6.3765,0;8.6692,-3.0253,0;3.4402,-4.4997,0;.8674,1.5126,0;1.7348,0,0;.9605,-5.2517,0;1.7757,-3.8495,0;2.4451,-4.5986,0;6.0696,-.5126,0;7.8075,-1.5228,0;.8674,-2.2476,0;2.6023,1.5026,0;9.5396,-1.5278,0;-.8653,-.5012,0;-2.1727,-4.0028,0;-2.176,-2.5034,0;-.8758,-4.7553,0;4.3382,-1.0102,0;5.6449,1.238,0;-.8735,-1.7502,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;5.5719,-1.4235,0;5.8911,-1.9818,0;7.2578,.3696,0;6.6147,.3706,0;6.6097,-2.3991,0;7.2517,-2.4029,0;8.2971,-.6042,0;7.9761,-.0481,0;1.8832,-6.5778,0;2.5421,-6.8342,0;2.7985,-6.1752,0;9.1692,-3.0267,0;8.1692,-3.0238,0;8.6678,-3.5253,0;3.4896,-4.9973,0;3.3907,-4.0022,0;3.9377,-4.4503,0;1.3004,-2.4976,0;2.6037,2.0026,0;
Duplicates	CHEMBL5199302
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199302.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199302.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199302.sdf