CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187900_p7 (2529843)

Formula C₂₆H₂₉ClN₉O

MW 519.03

InChIKey FQBULNWVYGZWDG-SPGUQBAYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.64

logP 4.3447

PSA 105.3

MR 153.267

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 249.48882

PM7_Total_Energy_ev -5814.64294

PM7_Electronic_Energy_ev -55422.0651

PM7_Dipole_Debye 27.46914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.011

PM7_LUMO_Energy_ev -4.043

PM7_COSMO_Area_square_ang 512.53

PM7_COSMO_Volue_cubic_ang 607.9

PM7_Electron_Affinity_ev 4.043

PM7_Ionization_Energy_ev 10.011

PM7_Energy_Gap_ev 5.968

PM7_Global_Hardness_ev 2.984

PM7_Global_Softness_ev 0.3351206434316354

PM7_Chemical_Potential_ev -7.027

PM7_Electronigativity_ev 7.027

PM7_Back_Donation_Energy_ev -0.746

PM7_Electrophilicity_ev 8.273915717158177

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

SMILES c1ccc(c(c1)c2nc(n(n2)C)C)Nc3c(cnc(n3)Nc4ccc(cc4)C(=O)N5CC[NH+](CC5)C)Cl

Canonical_SMILES C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1nn(c(n1)C)C)Cl

InChI 1/C26H28ClN9O/c1-17-29-23(33-35(17)3)20-6-4-5-7-22(20)31-24-21(27)16-28-26(32-24)30-19-10-8-18(9-11-19)25(37)36-14-12-34(2)13-15-36/h4-11,16H,12-15H2,1-3H3,(H2,28,30,31,32)/p+1/fC26H29ClN9O/h30-31,34H/q+1

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

AuxInfo 1/1/N:24,26,25,1,2,3,6,4,5,7,8,22,23,20,21,9,17,11,12,10,14,13,16,15,19,18,37,27,29,35,34,28,30,33,31,32,36/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;s7d8;d6s10;d9;s14;s10;;;s11;;;s20;s21;s17;;;s9d18;d15s18;s16d17;d16;s17s25s30;s19s20s21;s22s23s26;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;s33;/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;6.0696,-.5126,0;6.9372,.9849,0;7.8002,-.52,0;7.809,1.4849,0;8.6721,-.02,0;2.3408,-6.3765,0;3.4402,-4.4997,0;9.0237,1.9243,0;.8674,1.5126,0;1.7348,0,0;.9605,-5.2517,0;1.7757,-3.8495,0;2.4451,-4.5986,0;6.937,-.0151,0;8.6808,.9849,0;.8674,-2.2476,0;2.6023,1.5026,0;6.0667,-1.5126,0;-.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;6.4447,.8985,0;6.7671,1.455,0;8.1201,-.9043,0;7.477,-.9015,0;7.488,1.8682,0;8.1301,1.8682,0;9.1651,.0635,0;8.8408,-.4907,0;1.8832,-6.5778,0;2.5421,-6.8342,0;2.7985,-6.1752,0;3.4896,-4.9973,0;3.3907,-4.0022,0;3.9377,-4.4503,0;8.5541,2.0958,0;9.4934,1.7528,0;9.1952,2.394,0;1.3004,-2.4976,0;2.6037,2.0026,0;9.1728,.8957,0;

Duplicates CHEMBL5187900_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187900_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187900_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187900_p7.sdf

Formula	C₂₆H₂₉ClN₉O
MW	519.03
InChIKey	FQBULNWVYGZWDG-SPGUQBAYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.64
logP	4.3447
PSA	105.3
MR	153.267
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	249.48882
PM7_Total_Energy_ev	-5814.64294
PM7_Electronic_Energy_ev	-55422.0651
PM7_Dipole_Debye	27.46914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.011
PM7_LUMO_Energy_ev	-4.043
PM7_COSMO_Area_square_ang	512.53
PM7_COSMO_Volue_cubic_ang	607.9
PM7_Electron_Affinity_ev	4.043
PM7_Ionization_Energy_ev	10.011
PM7_Energy_Gap_ev	5.968
PM7_Global_Hardness_ev	2.984
PM7_Global_Softness_ev	0.3351206434316354
PM7_Chemical_Potential_ev	-7.027
PM7_Electronigativity_ev	7.027
PM7_Back_Donation_Energy_ev	-0.746
PM7_Electrophilicity_ev	8.273915717158177
OPENEYE_Name	[4-[[5-chloro-4-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILES	c1ccc(c(c1)c2nc(n(n2)C)C)Nc3c(cnc(n3)Nc4ccc(cc4)C(=O)N5CC[NH+](CC5)C)Cl
Canonical_SMILES	C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1nn(c(n1)C)C)Cl
InChI	1/C26H28ClN9O/c1-17-29-23(33-35(17)3)20-6-4-5-7-22(20)31-24-21(27)16-28-26(32-24)30-19-10-8-18(9-11-19)25(37)36-14-12-34(2)13-15-36/h4-11,16H,12-15H2,1-3H3,(H2,28,30,31,32)/p+1/fC26H29ClN9O/h30-31,34H/q+1
InChI_3D	1S/C26H28ClN9O/c1-17-29-23(33-35(17)3)20-6-4-5-7-22(20)31-24-21(27)16-28-26(32-24)30-19-10-8-18(9-11-19)25(37)36-14-12-34(2)13-15-36/h4-11,16H,12-15H2,1-3H3,(H2,28,30,31,32)/p+1
AuxInfo	1/1/N:24,26,25,1,2,3,6,4,5,7,8,22,23,20,21,9,17,11,12,10,14,13,16,15,19,18,37,27,29,35,34,28,30,33,31,32,36/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;s7d8;d6s10;d9;s14;s10;;;s11;;;s20;s21;s17;;;s9d18;d15s18;s16d17;d16;s17s25s30;s19s20s21;s22s23s26;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;s33;/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;6.0696,-.5126,0;6.9372,.9849,0;7.8002,-.52,0;7.809,1.4849,0;8.6721,-.02,0;2.3408,-6.3765,0;3.4402,-4.4997,0;9.0237,1.9243,0;.8674,1.5126,0;1.7348,0,0;.9605,-5.2517,0;1.7757,-3.8495,0;2.4451,-4.5986,0;6.937,-.0151,0;8.6808,.9849,0;.8674,-2.2476,0;2.6023,1.5026,0;6.0667,-1.5126,0;-.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;6.4447,.8985,0;6.7671,1.455,0;8.1201,-.9043,0;7.477,-.9015,0;7.488,1.8682,0;8.1301,1.8682,0;9.1651,.0635,0;8.8408,-.4907,0;1.8832,-6.5778,0;2.5421,-6.8342,0;2.7985,-6.1752,0;3.4896,-4.9973,0;3.3907,-4.0022,0;3.9377,-4.4503,0;8.5541,2.0958,0;9.4934,1.7528,0;9.1952,2.394,0;1.3004,-2.4976,0;2.6037,2.0026,0;9.1728,.8957,0;
Duplicates	CHEMBL5187900_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187900_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187900_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187900_p7.sdf