CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188845 (2530854)

Formula C₂₀H₂₁N₃O₄S

MW 399.46

InChIKey YQAVXHODWFIXQZ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.9855

PSA 110.81

MR 108.378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.62396

PM7_Total_Energy_ev -4653.50311

PM7_Electronic_Energy_ev -38909.62243

PM7_Dipole_Debye 3.46955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 381.41

PM7_COSMO_Volue_cubic_ang 455.62

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 7.074

PM7_Global_Hardness_ev 3.537

PM7_Global_Softness_ev 0.2827254735651682

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -0.88425

PM7_Electrophilicity_ev 3.427449250777495

OPENEYE_Name [2-(cyclobutylamino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone

SMILES c1csc2c1nc(nc2C(=O)c3cc(c(c(c3)OC)OC)OC)NC4CCC4

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)c1nc(NC2CCC2)nc2c1scc2

InChI 1/C20H21N3O4S/c1-25-14-9-11(10-15(26-2)18(14)27-3)17(24)16-19-13(7-8-28-19)22-20(23-16)21-12-5-4-6-12/h7-10,12H,4-6H2,1-3H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C20H21N3O4S/c1-25-14-9-11(10-15(26-2)18(14)27-3)17(24)16-19-13(7-8-28-19)22-20(23-16)21-12-5-4-6-12/h7-10,12H,4-6H2,1-3H3,(H,21,22,23)

AuxInfo 1/1/N:18,19,20,14,15,16,1,4,2,3,5,17,6,7,8,11,13,9,10,12,23,21,22,24,25,26,27,28/E:(1,2)(5,6)(9,10)(14,15)(25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;s14;s14;s15s16;;;;s6d12;d11s12;s12s17;d13;s7s18;s8s19;s9s20;s4s10;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:2.6938,-.3125,0;.0049,4.0138,0;-.8626,2.5113,0;3.2858,.5023,0;.002,3.0138,0;1.736,-.0012,0;-.8656,4.5164,0;-1.7332,3.0139,0;-1.7391,4.019,0;1.736,1.0058,0;.868,1.5138,0;;.868,2.5138,0;-1.8613,-3.2527,0;-1.8628,-2.2527,0;-.8613,-3.2512,0;-.8628,-2.2512,0;.0048,6.0139,0;-2.5947,1.5113,0;-2.6051,5.519,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;1.734,3.0138,0;-.8627,5.5164,0;-2.5977,2.5113,0;-2.6051,4.519,0;2.6938,1.3169,0;2.8483,-.788,0;.4383,4.2632,0;-.8619,2.0113,0;3.7858,.5023,0;-1.8606,-3.7527,0;-2.3613,-3.2534,0;-2.3628,-2.2534,0;-1.8635,-1.7527,0;-.3613,-3.2505,0;-.8606,-3.7512,0;-.3628,-2.2505,0;.2535,5.5801,0;-.2439,6.4476,0;.4385,6.2626,0;-2.0948,1.5128,0;-3.0947,1.5099,0;-2.5933,1.0113,0;-3.1051,5.519,0;-2.1051,5.519,0;-2.6051,6.019,0;-1.2987,-.2519,0;

Duplicates CHEMBL5188845

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188845.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188845.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188845.sdf

Formula	C₂₀H₂₁N₃O₄S
MW	399.46
InChIKey	YQAVXHODWFIXQZ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.9855
PSA	110.81
MR	108.378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.62396
PM7_Total_Energy_ev	-4653.50311
PM7_Electronic_Energy_ev	-38909.62243
PM7_Dipole_Debye	3.46955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	381.41
PM7_COSMO_Volue_cubic_ang	455.62
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	7.074
PM7_Global_Hardness_ev	3.537
PM7_Global_Softness_ev	0.2827254735651682
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-0.88425
PM7_Electrophilicity_ev	3.427449250777495
OPENEYE_Name	[2-(cyclobutylamino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1csc2c1nc(nc2C(=O)c3cc(c(c(c3)OC)OC)OC)NC4CCC4
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1nc(NC2CCC2)nc2c1scc2
InChI	1/C20H21N3O4S/c1-25-14-9-11(10-15(26-2)18(14)27-3)17(24)16-19-13(7-8-28-19)22-20(23-16)21-12-5-4-6-12/h7-10,12H,4-6H2,1-3H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C20H21N3O4S/c1-25-14-9-11(10-15(26-2)18(14)27-3)17(24)16-19-13(7-8-28-19)22-20(23-16)21-12-5-4-6-12/h7-10,12H,4-6H2,1-3H3,(H,21,22,23)
AuxInfo	1/1/N:18,19,20,14,15,16,1,4,2,3,5,17,6,7,8,11,13,9,10,12,23,21,22,24,25,26,27,28/E:(1,2)(5,6)(9,10)(14,15)(25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;s14;s14;s15s16;;;;s6d12;d11s12;s12s17;d13;s7s18;s8s19;s9s20;s4s10;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:2.6938,-.3125,0;.0049,4.0138,0;-.8626,2.5113,0;3.2858,.5023,0;.002,3.0138,0;1.736,-.0012,0;-.8656,4.5164,0;-1.7332,3.0139,0;-1.7391,4.019,0;1.736,1.0058,0;.868,1.5138,0;;.868,2.5138,0;-1.8613,-3.2527,0;-1.8628,-2.2527,0;-.8613,-3.2512,0;-.8628,-2.2512,0;.0048,6.0139,0;-2.5947,1.5113,0;-2.6051,5.519,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;1.734,3.0138,0;-.8627,5.5164,0;-2.5977,2.5113,0;-2.6051,4.519,0;2.6938,1.3169,0;2.8483,-.788,0;.4383,4.2632,0;-.8619,2.0113,0;3.7858,.5023,0;-1.8606,-3.7527,0;-2.3613,-3.2534,0;-2.3628,-2.2534,0;-1.8635,-1.7527,0;-.3613,-3.2505,0;-.8606,-3.7512,0;-.3628,-2.2505,0;.2535,5.5801,0;-.2439,6.4476,0;.4385,6.2626,0;-2.0948,1.5128,0;-3.0947,1.5099,0;-2.5933,1.0113,0;-3.1051,5.519,0;-2.1051,5.519,0;-2.6051,6.019,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5188845
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188845.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188845.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188845.sdf