CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196024_p7 (2538784)

Formula C₂₆H₃₀ClN₆O₂S

MW 526.08

InChIKey PUEKCJRYZGASLN-ZATJIUTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 5.9272

PSA 117.91

MR 152.083

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.31978

PM7_Total_Energy_ev -5742.395

PM7_Electronic_Energy_ev -58826.8313

PM7_Dipole_Debye 15.01251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.579

PM7_LUMO_Energy_ev -3.356

PM7_COSMO_Area_square_ang 455.77

PM7_COSMO_Volue_cubic_ang 631.21

PM7_Electron_Affinity_ev 3.356

PM7_Ionization_Energy_ev 10.579

PM7_Energy_Gap_ev 7.223

PM7_Global_Hardness_ev 3.6115

PM7_Global_Softness_ev 0.2768932576491762

PM7_Chemical_Potential_ev -6.9675

PM7_Electronigativity_ev 6.9675

PM7_Back_Donation_Energy_ev -0.902875

PM7_Electrophilicity_ev 6.721037830541326

OPENEYE_Name ~{N}-[3-[[5-chloro-2-[4-(3-morpholin-4-ium-4-ylpropylsulfanyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

SMILES c1cc(cc(c1)NC(=O)C=C)Nc2c(cnc(n2)Nc3ccc(cc3)SCCC[NH+]4CCOCC4)Cl

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1Cl)Nc1ccc(cc1)SCCC[NH+]1CCOCC1

InChI 1/C26H29ClN6O2S/c1-2-24(34)29-20-5-3-6-21(17-20)30-25-23(27)18-28-26(32-25)31-19-7-9-22(10-8-19)36-16-4-11-33-12-14-35-15-13-33/h2-3,5-10,17-18H,1,4,11-16H2,(H,29,34)(H2,28,30,31,32)/p+1/fC26H30ClN6O2S/h29-31,33H/q+1

InChI_3D 1S/C26H29ClN6O2S/c1-2-24(34)29-20-5-3-6-21(17-20)30-25-23(27)18-28-26(32-25)31-19-7-9-22(10-8-19)36-16-4-11-33-12-14-35-15-13-33/h2-3,5-10,17-18H,1,4,11-16H2,(H,29,34)(H2,28,30,31,32)/p+1

AuxInfo 1/1/N:17,18,1,24,3,2,4,5,6,7,25,20,21,22,23,26,8,9,10,12,11,13,14,19,15,16,36,27,32,30,31,28,29,33,34,35/E:(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s4d5;s2d8;d3s8;s6d7;d9;s14;;;d17;s18;;;s20;s21;;s24;s24;s9d16;d15s16;s20s21s25;s11s15;s10s16;s12s19;d19;s22s23;s13s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;s29;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;-2.3847,-3.3751,0;4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;-1.5194,-1.8713,0;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;-2.3921,-2.37,0;5.205,-.0101,0;;.8674,-.4976,0;1.7348,1.0051,0;-4.1285,.6275,0;-4.1271,-.3725,0;-3.2603,-.8712,0;10.8321,2.6172,0;10.5275,.9091,0;11.8217,2.4407,0;11.5171,.7327,0;7.8045,.4824,0;8.672,.9799,0;6.937,-.0151,0;.8674,1.5126,0;1.7348,0,0;10.19,1.8505,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2589,-1.8712,0;-2.395,-.37,0;12.1692,1.4976,0;6.0696,-.5126,0;-.8653,-.5012,0;-1.512,-4.3764,0;-.2162,-3.622,0;-2.8166,-3.627,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-1.5187,-1.3713,0;-.4337,1.2538,0;-4.5619,.8769,0;-3.6959,.8782,0;-4.5597,-.6231,0;10.3991,2.8672,0;11.0035,3.0869,0;10.5261,.4091,0;10.0348,.8242,0;11.8217,2.9407,0;12.3139,2.5285,0;11.9487,.4801,0;11.3443,.2635,0;8.0532,.0486,0;7.5558,.9161,0;8.4232,1.4136,0;8.9207,.5461,0;7.1858,-.4489,0;6.6883,.4186,0;1.3004,-1.7476,0;2.6037,2.0026,0;-3.6915,-2.1218,0;9.869,2.2338,0;

Duplicates CHEMBL5196024_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196024_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196024_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196024_p7.sdf

Formula	C₂₆H₃₀ClN₆O₂S
MW	526.08
InChIKey	PUEKCJRYZGASLN-ZATJIUTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	5.9272
PSA	117.91
MR	152.083
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.31978
PM7_Total_Energy_ev	-5742.395
PM7_Electronic_Energy_ev	-58826.8313
PM7_Dipole_Debye	15.01251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.579
PM7_LUMO_Energy_ev	-3.356
PM7_COSMO_Area_square_ang	455.77
PM7_COSMO_Volue_cubic_ang	631.21
PM7_Electron_Affinity_ev	3.356
PM7_Ionization_Energy_ev	10.579
PM7_Energy_Gap_ev	7.223
PM7_Global_Hardness_ev	3.6115
PM7_Global_Softness_ev	0.2768932576491762
PM7_Chemical_Potential_ev	-6.9675
PM7_Electronigativity_ev	6.9675
PM7_Back_Donation_Energy_ev	-0.902875
PM7_Electrophilicity_ev	6.721037830541326
OPENEYE_Name	~{N}-[3-[[5-chloro-2-[4-(3-morpholin-4-ium-4-ylpropylsulfanyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)NC(=O)C=C)Nc2c(cnc(n2)Nc3ccc(cc3)SCCC[NH+]4CCOCC4)Cl
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1Cl)Nc1ccc(cc1)SCCC[NH+]1CCOCC1
InChI	1/C26H29ClN6O2S/c1-2-24(34)29-20-5-3-6-21(17-20)30-25-23(27)18-28-26(32-25)31-19-7-9-22(10-8-19)36-16-4-11-33-12-14-35-15-13-33/h2-3,5-10,17-18H,1,4,11-16H2,(H,29,34)(H2,28,30,31,32)/p+1/fC26H30ClN6O2S/h29-31,33H/q+1
InChI_3D	1S/C26H29ClN6O2S/c1-2-24(34)29-20-5-3-6-21(17-20)30-25-23(27)18-28-26(32-25)31-19-7-9-22(10-8-19)36-16-4-11-33-12-14-35-15-13-33/h2-3,5-10,17-18H,1,4,11-16H2,(H,29,34)(H2,28,30,31,32)/p+1
AuxInfo	1/1/N:17,18,1,24,3,2,4,5,6,7,25,20,21,22,23,26,8,9,10,12,11,13,14,19,15,16,36,27,32,30,31,28,29,33,34,35/E:(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s4d5;s2d8;d3s8;s6d7;d9;s14;;;d17;s18;;;s20;s21;;s24;s24;s9d16;d15s16;s20s21s25;s11s15;s10s16;s12s19;d19;s22s23;s13s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;s29;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;-2.3847,-3.3751,0;4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;-1.5194,-1.8713,0;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;-2.3921,-2.37,0;5.205,-.0101,0;;.8674,-.4976,0;1.7348,1.0051,0;-4.1285,.6275,0;-4.1271,-.3725,0;-3.2603,-.8712,0;10.8321,2.6172,0;10.5275,.9091,0;11.8217,2.4407,0;11.5171,.7327,0;7.8045,.4824,0;8.672,.9799,0;6.937,-.0151,0;.8674,1.5126,0;1.7348,0,0;10.19,1.8505,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2589,-1.8712,0;-2.395,-.37,0;12.1692,1.4976,0;6.0696,-.5126,0;-.8653,-.5012,0;-1.512,-4.3764,0;-.2162,-3.622,0;-2.8166,-3.627,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-1.5187,-1.3713,0;-.4337,1.2538,0;-4.5619,.8769,0;-3.6959,.8782,0;-4.5597,-.6231,0;10.3991,2.8672,0;11.0035,3.0869,0;10.5261,.4091,0;10.0348,.8242,0;11.8217,2.9407,0;12.3139,2.5285,0;11.9487,.4801,0;11.3443,.2635,0;8.0532,.0486,0;7.5558,.9161,0;8.4232,1.4136,0;8.9207,.5461,0;7.1858,-.4489,0;6.6883,.4186,0;1.3004,-1.7476,0;2.6037,2.0026,0;-3.6915,-2.1218,0;9.869,2.2338,0;
Duplicates	CHEMBL5196024_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196024_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196024_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196024_p7.sdf