CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186904 (2528785)

Formula C₂₆H₂₃N₇OS

MW 481.57

InChIKey CDAPAOOBNSDEJC-PVANZQSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 4.99708

PSA 135.07

MR 139.683

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.15344

PM7_Total_Energy_ev -5277.47599

PM7_Electronic_Energy_ev -45267.5044

PM7_Dipole_Debye 3.73674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.834

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 500.11

PM7_COSMO_Volue_cubic_ang 562.16

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 7.834

PM7_Energy_Gap_ev 6.585

PM7_Global_Hardness_ev 3.2925

PM7_Global_Softness_ev 0.30372057706909644

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -0.823125

PM7_Electrophilicity_ev 3.1321522019741836

OPENEYE_Name ~{N}-(cyanomethyl)-4-[2-[4-[(5~{R})-2-methyl-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-5-yl]anilino]pyrimidin-4-yl]benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4Cc5c(nc(s5)C)CC4

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCc2c(C1)sc(n2)C

InChI 1/C26H23N7OS/c1-17-30-23-11-15-33(16-24(23)35-17)21-8-6-20(7-9-21)31-26-29-13-10-22(32-26)18-2-4-19(5-3-18)25(34)28-14-12-27/h2-10,13H,11,14-16H2,1H3,(H,28,34)(H,29,31,32)/f/h28,31H

InChI_3D 1S/C26H23N7OS/c1-17-30-23-11-15-33(16-24(23)35-17)21-8-6-20(7-9-21)31-26-29-13-10-22(32-26)18-2-4-19(5-3-18)25(34)28-14-12-27/h2-10,13H,11,14-16H2,1H3,(H,28,34)(H,29,31,32)

AuxInfo 1/1/N:25,2,3,4,5,8,9,6,7,10,22,1,11,26,24,23,19,12,13,15,14,16,17,18,21,20,27,33,28,30,32,29,31,34,35/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;d17;;;s13;s17;s18;s22;s19;s1;t1;s11d20;d16s20;s17d19;s14s23s24;s15s20;s21s26;d21;s18s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s32;s33;/rC:-4.2981,-5.5148,0;-4.3259,-.502,0;-6.0609,-.5121,0;-4.3201,-1.5072,0;-6.055,-1.5173,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4982,0;-1.7396,3.0033,0;-6.0725,1.483,0;-6.0783,2.488,0;-5.1963,-.0095,0;-5.1846,-2.0199,0;-.8675,1.5032,0;-2.6115,2.5033,0;-5.2022,.9904,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-4.3436,2.4982,0;-5.1787,-3.0199,0;.868,-.4978,0;.868,1.5138,0;;4.2858,.5024,0;-4.304,-4.5148,0;-4.2923,-6.5148,0;-5.2139,3.0006,0;-4.3377,1.4931,0;2.6938,-.3125,0;0,1.0058,0;-3.479,3.0007,0;-4.3098,-3.5148,0;-6.0418,-3.5249,0;2.6938,1.3169,0;-3.8948,-.2488,0;-6.495,-.264,0;-3.8849,-1.7533,0;-6.4873,-1.7685,0;-1.7284,.4982,0;-.4349,2.7539,0;-3.0341,1.2456,0;-1.7396,3.5033,0;-6.5037,1.2298,0;-6.5135,2.7343,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-4.8039,-4.5177,0;-3.804,-4.5119,0;-3.4805,3.5007,0;-3.8783,-3.2623,0;

Duplicates CHEMBL5186904

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186904.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186904.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186904.sdf

Formula	C₂₆H₂₃N₇OS
MW	481.57
InChIKey	CDAPAOOBNSDEJC-PVANZQSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	4.99708
PSA	135.07
MR	139.683
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.15344
PM7_Total_Energy_ev	-5277.47599
PM7_Electronic_Energy_ev	-45267.5044
PM7_Dipole_Debye	3.73674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.834
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	500.11
PM7_COSMO_Volue_cubic_ang	562.16
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	7.834
PM7_Energy_Gap_ev	6.585
PM7_Global_Hardness_ev	3.2925
PM7_Global_Softness_ev	0.30372057706909644
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-0.823125
PM7_Electrophilicity_ev	3.1321522019741836
OPENEYE_Name	~{N}-(cyanomethyl)-4-[2-[4-[(5~{R})-2-methyl-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-5-yl]anilino]pyrimidin-4-yl]benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4Cc5c(nc(s5)C)CC4
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCc2c(C1)sc(n2)C
InChI	1/C26H23N7OS/c1-17-30-23-11-15-33(16-24(23)35-17)21-8-6-20(7-9-21)31-26-29-13-10-22(32-26)18-2-4-19(5-3-18)25(34)28-14-12-27/h2-10,13H,11,14-16H2,1H3,(H,28,34)(H,29,31,32)/f/h28,31H
InChI_3D	1S/C26H23N7OS/c1-17-30-23-11-15-33(16-24(23)35-17)21-8-6-20(7-9-21)31-26-29-13-10-22(32-26)18-2-4-19(5-3-18)25(34)28-14-12-27/h2-10,13H,11,14-16H2,1H3,(H,28,34)(H,29,31,32)
AuxInfo	1/1/N:25,2,3,4,5,8,9,6,7,10,22,1,11,26,24,23,19,12,13,15,14,16,17,18,21,20,27,33,28,30,32,29,31,34,35/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;d17;;;s13;s17;s18;s22;s19;s1;t1;s11d20;d16s20;s17d19;s14s23s24;s15s20;s21s26;d21;s18s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s32;s33;/rC:-4.2981,-5.5148,0;-4.3259,-.502,0;-6.0609,-.5121,0;-4.3201,-1.5072,0;-6.055,-1.5173,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4982,0;-1.7396,3.0033,0;-6.0725,1.483,0;-6.0783,2.488,0;-5.1963,-.0095,0;-5.1846,-2.0199,0;-.8675,1.5032,0;-2.6115,2.5033,0;-5.2022,.9904,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-4.3436,2.4982,0;-5.1787,-3.0199,0;.868,-.4978,0;.868,1.5138,0;;4.2858,.5024,0;-4.304,-4.5148,0;-4.2923,-6.5148,0;-5.2139,3.0006,0;-4.3377,1.4931,0;2.6938,-.3125,0;0,1.0058,0;-3.479,3.0007,0;-4.3098,-3.5148,0;-6.0418,-3.5249,0;2.6938,1.3169,0;-3.8948,-.2488,0;-6.495,-.264,0;-3.8849,-1.7533,0;-6.4873,-1.7685,0;-1.7284,.4982,0;-.4349,2.7539,0;-3.0341,1.2456,0;-1.7396,3.5033,0;-6.5037,1.2298,0;-6.5135,2.7343,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-4.8039,-4.5177,0;-3.804,-4.5119,0;-3.4805,3.5007,0;-3.8783,-3.2623,0;
Duplicates	CHEMBL5186904
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186904.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186904.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186904.sdf