CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187900_p0 (2529842)

Formula C₂₆H₂₈ClN₉O

MW 518.02

InChIKey FQBULNWVYGZWDG-PUXXYCQMNA-N

Entry_Date 2023-09-01

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 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.64

logP 4.1305

PSA 104.1

MR 152.304

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.00527

PM7_Total_Energy_ev -5807.50094

PM7_Electronic_Energy_ev -55811.68367

PM7_Dipole_Debye 9.18966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 497.68

PM7_COSMO_Volue_cubic_ang 605.85

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.6235

PM7_Electronigativity_ev 4.6235

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 2.7529622987765614

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

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

Canonical_SMILES CN1CCN(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)/f/h30-31H

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)

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7397,-3.7528,0;-1.7426,-2.7528,0;-.8751,-4.2553,0;5.2108,.9899,0;4.3389,-.5102,0;-.8721,-2.2502,0;4.3417,1.495,0;3.4699,-.005,0;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;6.718,-.8895,0;5.8463,-2.3846,0;7.5811,-2.3896,0;5.8434,-3.3897,0;7.5782,-3.3947,0;2.3408,-6.3765,0;3.4402,-4.4997,0;6.7064,-4.8997,0;.8674,1.5126,0;1.7348,0,0;.9605,-5.2517,0;1.7757,-3.8495,0;2.4451,-4.5986,0;6.7151,-1.8895,0;6.7093,-3.8997,0;.8674,-2.2476,0;2.6023,1.5026,0;7.5855,-.392,0;-.8653,-.5012,0;-2.1727,-4.0028,0;-2.176,-2.5034,0;-.8758,-4.7553,0;5.6449,1.238,0;4.3382,-1.0102,0;-.8735,-1.7502,0;4.3446,1.995,0;3.0369,-.2551,0;-.4337,1.2538,0;5.6775,-1.9139,0;5.3535,-2.4695,0;8.0733,-2.4774,0;7.7526,-1.9199,0;5.3514,-3.3005,0;5.6692,-3.8584,0;7.7496,-3.8644,0;8.0707,-3.3084,0;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;6.2064,-4.8982,0;7.2064,-4.9011,0;6.705,-5.3997,0;1.3004,-2.4976,0;2.6037,2.0026,0;

Duplicates CHEMBL5187900_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187900_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187900_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187900_p0.sdf

Formula	C₂₆H₂₈ClN₉O
MW	518.02
InChIKey	FQBULNWVYGZWDG-PUXXYCQMNA-N
Entry_Date	2023-09-01
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	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.64
logP	4.1305
PSA	104.1
MR	152.304
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.00527
PM7_Total_Energy_ev	-5807.50094
PM7_Electronic_Energy_ev	-55811.68367
PM7_Dipole_Debye	9.18966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	497.68
PM7_COSMO_Volue_cubic_ang	605.85
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.6235
PM7_Electronigativity_ev	4.6235
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	2.7529622987765614
OPENEYE_Name	[4-[[5-chloro-4-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILES	c1ccc(c(c1)c2nc(n(n2)C)C)Nc3c(cnc(n3)Nc4ccc(cc4)C(=O)N5CCN(CC5)C)Cl
Canonical_SMILES	CN1CCN(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)/f/h30-31H
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)
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7397,-3.7528,0;-1.7426,-2.7528,0;-.8751,-4.2553,0;5.2108,.9899,0;4.3389,-.5102,0;-.8721,-2.2502,0;4.3417,1.495,0;3.4699,-.005,0;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;6.718,-.8895,0;5.8463,-2.3846,0;7.5811,-2.3896,0;5.8434,-3.3897,0;7.5782,-3.3947,0;2.3408,-6.3765,0;3.4402,-4.4997,0;6.7064,-4.8997,0;.8674,1.5126,0;1.7348,0,0;.9605,-5.2517,0;1.7757,-3.8495,0;2.4451,-4.5986,0;6.7151,-1.8895,0;6.7093,-3.8997,0;.8674,-2.2476,0;2.6023,1.5026,0;7.5855,-.392,0;-.8653,-.5012,0;-2.1727,-4.0028,0;-2.176,-2.5034,0;-.8758,-4.7553,0;5.6449,1.238,0;4.3382,-1.0102,0;-.8735,-1.7502,0;4.3446,1.995,0;3.0369,-.2551,0;-.4337,1.2538,0;5.6775,-1.9139,0;5.3535,-2.4695,0;8.0733,-2.4774,0;7.7526,-1.9199,0;5.3514,-3.3005,0;5.6692,-3.8584,0;7.7496,-3.8644,0;8.0707,-3.3084,0;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;6.2064,-4.8982,0;7.2064,-4.9011,0;6.705,-5.3997,0;1.3004,-2.4976,0;2.6037,2.0026,0;
Duplicates	CHEMBL5187900_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187900_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187900_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187900_p0.sdf