CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196024_p0 (2538783)

Formula C₂₆H₂₉ClN₆O₂S

MW 525.07

InChIKey PUEKCJRYZGASLN-DXBWVGEPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 5.713

PSA 116.71

MR 151.12

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.51839

PM7_Total_Energy_ev -5734.99114

PM7_Electronic_Energy_ev -57744.65654

PM7_Dipole_Debye 4.91404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.21

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 454.52

PM7_COSMO_Volue_cubic_ang 636.07

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.21

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 2.6276652936486844

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

SMILES c1cc(cc(c1)NC(=O)C=C)Nc2c(cnc(n2)Nc3ccc(cc3)SCCCN4CCOCC4)Cl

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1Cl)Nc1ccc(cc1)SCCCN1CCOCC1

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)/f/h29-31H

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)

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.5394,2.4774,0;10.4026,.9723,0;10.4114,2.9775,0;11.2746,1.4724,0;7.8045,.4824,0;8.672,.9799,0;6.937,-.0151,0;.8674,1.5126,0;1.7348,0,0;9.5394,1.4773,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2589,-1.8712,0;-2.395,-.37,0;11.2834,2.4775,0;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;9.0469,2.391,0;9.3693,2.9476,0;10.7225,.5881,0;10.0793,.5909,0;10.0904,3.3608,0;10.7324,3.3608,0;11.7675,1.5559,0;11.4433,1.0017,0;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;

Duplicates CHEMBL5196024_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196024_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196024_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196024_p0.sdf

Formula	C₂₆H₂₉ClN₆O₂S
MW	525.07
InChIKey	PUEKCJRYZGASLN-DXBWVGEPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	5.713
PSA	116.71
MR	151.12
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.51839
PM7_Total_Energy_ev	-5734.99114
PM7_Electronic_Energy_ev	-57744.65654
PM7_Dipole_Debye	4.91404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.21
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	454.52
PM7_COSMO_Volue_cubic_ang	636.07
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.21
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	2.6276652936486844
OPENEYE_Name	~{N}-[3-[[5-chloro-2-[4-(3-morpholinopropylsulfanyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)NC(=O)C=C)Nc2c(cnc(n2)Nc3ccc(cc3)SCCCN4CCOCC4)Cl
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1Cl)Nc1ccc(cc1)SCCCN1CCOCC1
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)/f/h29-31H
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)
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.5394,2.4774,0;10.4026,.9723,0;10.4114,2.9775,0;11.2746,1.4724,0;7.8045,.4824,0;8.672,.9799,0;6.937,-.0151,0;.8674,1.5126,0;1.7348,0,0;9.5394,1.4773,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2589,-1.8712,0;-2.395,-.37,0;11.2834,2.4775,0;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;9.0469,2.391,0;9.3693,2.9476,0;10.7225,.5881,0;10.0793,.5909,0;10.0904,3.3608,0;10.7324,3.3608,0;11.7675,1.5559,0;11.4433,1.0017,0;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;
Duplicates	CHEMBL5196024_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196024_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196024_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196024_p0.sdf