CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190251 (2532435)

Formula C₂₁H₂₃N₃O₄S

MW 413.49

InChIKey HAPYXRSZGQPJHR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

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 4.14

logP 4.3756

PSA 110.81

MR 113.185

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.769

PM7_Total_Energy_ev -4804.28259

PM7_Electronic_Energy_ev -41796.79912

PM7_Dipole_Debye 3.48906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 389.76

PM7_COSMO_Volue_cubic_ang 490.58

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.071

PM7_Global_Hardness_ev 3.5355

PM7_Global_Softness_ev 0.282845424975251

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -0.883875

PM7_Electrophilicity_ev 3.407350056569085

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

SMILES c1csc2c1nc(nc2C(=O)c3cc(c(c(c3)OC)OC)OC)NC4CCCC4

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)c1nc(NC2CCCC2)nc2c1scc2

InChI 1/C21H23N3O4S/c1-26-15-10-12(11-16(27-2)19(15)28-3)18(25)17-20-14(8-9-29-20)23-21(24-17)22-13-6-4-5-7-13/h8-11,13H,4-7H2,1-3H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C21H23N3O4S/c1-26-15-10-12(11-16(27-2)19(15)28-3)18(25)17-20-14(8-9-29-20)23-21(24-17)22-13-6-4-5-7-13/h8-11,13H,4-7H2,1-3H3,(H,22,23,24)

AuxInfo 1/1/N:19,20,21,14,15,16,17,1,4,2,3,5,18,6,7,8,11,13,9,10,12,24,22,23,25,26,27,28,29/E:(1,2)(4,5)(6,7)(10,11)(15,16)(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;s14;s14;s15;s16s17;;;;s6d12;d11s12;s12s18;d13;s7s19;s8s20;s9s21;s4s10;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/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;-2.2627,-3.0618,0;-1.5185,-3.7322,0;-1.8573,-2.1461,0;-.6494,-3.2285,0;-.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;-2.5563,-3.4665,0;-2.696,-2.8124,0;-1.2241,-4.1364,0;-1.8899,-4.0669,0;-2.333,-1.9922,0;-1.7535,-1.657,0;-.1746,-3.072,0;-.4447,-3.6846,0;-.3657,-2.1973,0;.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 CHEMBL5190251

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190251.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190251.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190251.sdf

Formula	C₂₁H₂₃N₃O₄S
MW	413.49
InChIKey	HAPYXRSZGQPJHR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
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	4.14
logP	4.3756
PSA	110.81
MR	113.185
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.769
PM7_Total_Energy_ev	-4804.28259
PM7_Electronic_Energy_ev	-41796.79912
PM7_Dipole_Debye	3.48906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	389.76
PM7_COSMO_Volue_cubic_ang	490.58
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.071
PM7_Global_Hardness_ev	3.5355
PM7_Global_Softness_ev	0.282845424975251
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-0.883875
PM7_Electrophilicity_ev	3.407350056569085
OPENEYE_Name	[2-(cyclopentylamino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1csc2c1nc(nc2C(=O)c3cc(c(c(c3)OC)OC)OC)NC4CCCC4
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1nc(NC2CCCC2)nc2c1scc2
InChI	1/C21H23N3O4S/c1-26-15-10-12(11-16(27-2)19(15)28-3)18(25)17-20-14(8-9-29-20)23-21(24-17)22-13-6-4-5-7-13/h8-11,13H,4-7H2,1-3H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C21H23N3O4S/c1-26-15-10-12(11-16(27-2)19(15)28-3)18(25)17-20-14(8-9-29-20)23-21(24-17)22-13-6-4-5-7-13/h8-11,13H,4-7H2,1-3H3,(H,22,23,24)
AuxInfo	1/1/N:19,20,21,14,15,16,17,1,4,2,3,5,18,6,7,8,11,13,9,10,12,24,22,23,25,26,27,28,29/E:(1,2)(4,5)(6,7)(10,11)(15,16)(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;s14;s14;s15;s16s17;;;;s6d12;d11s12;s12s18;d13;s7s19;s8s20;s9s21;s4s10;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/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;-2.2627,-3.0618,0;-1.5185,-3.7322,0;-1.8573,-2.1461,0;-.6494,-3.2285,0;-.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;-2.5563,-3.4665,0;-2.696,-2.8124,0;-1.2241,-4.1364,0;-1.8899,-4.0669,0;-2.333,-1.9922,0;-1.7535,-1.657,0;-.1746,-3.072,0;-.4447,-3.6846,0;-.3657,-2.1973,0;.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	CHEMBL5190251
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190251.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190251.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190251.sdf