CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188844 (2530853)

Formula C₂₁H₂₃N₃O₄S

MW 413.49

InChIKey WUQIPJBCDIDGBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.9217

PSA 102.02

MR 116.374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.26846

PM7_Total_Energy_ev -4804.28173

PM7_Electronic_Energy_ev -40917.32854

PM7_Dipole_Debye 4.17822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.174

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 408.58

PM7_COSMO_Volue_cubic_ang 477.17

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 8.174

PM7_Energy_Gap_ev 7.038

PM7_Global_Hardness_ev 3.519

PM7_Global_Softness_ev 0.2841716396703609

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -0.87975

PM7_Electrophilicity_ev 3.078861182154021

OPENEYE_Name (6-methyl-2-pyrrolidin-1-yl-thieno[3,2-d]pyrimidin-4-yl)-(3,4,5-trimethoxyphenyl)methanone

SMILES c1c(cc(c(c1OC)OC)OC)C(=O)c2c3c(cc(s3)C)nc(n2)N4CCCC4

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)c1nc(nc2c1sc(c2)C)N1CCCC1

InChI 1/C21H23N3O4S/c1-12-9-14-20(29-12)17(23-21(22-14)24-7-5-6-8-24)18(25)13-10-15(26-2)19(28-4)16(11-13)27-3/h9-11H,5-8H2,1-4H3

InChI_3D 1S/C21H23N3O4S/c1-12-9-14-20(29-12)17(23-21(22-14)24-7-5-6-8-24)18(25)13-10-15(26-2)19(28-4)16(11-13)27-3/h9-11H,5-8H2,1-4H3

AuxInfo 1/0/N:18,19,20,21,14,15,16,17,3,1,2,11,4,5,6,7,10,13,8,9,12,22,23,24,25,26,27,28,29/E:(2,3)(5,6)(7,8)(10,11)(15,16)(26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s3;s1;d2;d6s7;d5;s9;d3;;s4s10;;s14;s14;s15;s11;;;;s5d12;d10s12;s12s16s17;d13;s6s19;s7s20;s8s21;s9s11;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.6446,4.3888,0;-1.5121,2.8863,0;2.6938,-.3125,0;-.6475,3.3888,0;1.736,-.0012,0;-1.5152,4.8914,0;-2.3827,3.3889,0;-2.3886,4.394,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;;.868,2.5138,0;-2.4517,-.8387,0;-1.951,-1.7061,0;-1.7806,-.0974,0;-.9708,-1.5003,0;4.2858,.5024,0;-.6447,6.3889,0;-3.2443,1.8863,0;-3.2546,5.894,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;1.734,3.0138,0;-1.5122,5.8914,0;-3.2472,2.8863,0;-3.2546,4.894,0;2.6938,1.3169,0;-.2113,4.6382,0;-1.5114,2.3863,0;2.8483,-.788,0;-2.8565,-1.1322,0;-2.7855,-.4665,0;-1.7973,-2.1819,0;-2.4079,-1.909,0;-2.1849,.1967,0;-1.5311,.3359,0;-.4708,-1.5009,0;-.9194,-1.9976,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.396,5.9551,0;-.8934,6.8226,0;-.211,6.6376,0;-2.7443,1.8878,0;-3.7443,1.8849,0;-3.2428,1.3863,0;-3.7546,5.894,0;-2.7546,5.894,0;-3.2546,6.394,0;

Duplicates CHEMBL5188844

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188844.sdf

Formula	C₂₁H₂₃N₃O₄S
MW	413.49
InChIKey	WUQIPJBCDIDGBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.9217
PSA	102.02
MR	116.374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.26846
PM7_Total_Energy_ev	-4804.28173
PM7_Electronic_Energy_ev	-40917.32854
PM7_Dipole_Debye	4.17822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.174
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	408.58
PM7_COSMO_Volue_cubic_ang	477.17
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	8.174
PM7_Energy_Gap_ev	7.038
PM7_Global_Hardness_ev	3.519
PM7_Global_Softness_ev	0.2841716396703609
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-0.87975
PM7_Electrophilicity_ev	3.078861182154021
OPENEYE_Name	(6-methyl-2-pyrrolidin-1-yl-thieno[3,2-d]pyrimidin-4-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)c2c3c(cc(s3)C)nc(n2)N4CCCC4
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1nc(nc2c1sc(c2)C)N1CCCC1
InChI	1/C21H23N3O4S/c1-12-9-14-20(29-12)17(23-21(22-14)24-7-5-6-8-24)18(25)13-10-15(26-2)19(28-4)16(11-13)27-3/h9-11H,5-8H2,1-4H3
InChI_3D	1S/C21H23N3O4S/c1-12-9-14-20(29-12)17(23-21(22-14)24-7-5-6-8-24)18(25)13-10-15(26-2)19(28-4)16(11-13)27-3/h9-11H,5-8H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,14,15,16,17,3,1,2,11,4,5,6,7,10,13,8,9,12,22,23,24,25,26,27,28,29/E:(2,3)(5,6)(7,8)(10,11)(15,16)(26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s3;s1;d2;d6s7;d5;s9;d3;;s4s10;;s14;s14;s15;s11;;;;s5d12;d10s12;s12s16s17;d13;s6s19;s7s20;s8s21;s9s11;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.6446,4.3888,0;-1.5121,2.8863,0;2.6938,-.3125,0;-.6475,3.3888,0;1.736,-.0012,0;-1.5152,4.8914,0;-2.3827,3.3889,0;-2.3886,4.394,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;;.868,2.5138,0;-2.4517,-.8387,0;-1.951,-1.7061,0;-1.7806,-.0974,0;-.9708,-1.5003,0;4.2858,.5024,0;-.6447,6.3889,0;-3.2443,1.8863,0;-3.2546,5.894,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;1.734,3.0138,0;-1.5122,5.8914,0;-3.2472,2.8863,0;-3.2546,4.894,0;2.6938,1.3169,0;-.2113,4.6382,0;-1.5114,2.3863,0;2.8483,-.788,0;-2.8565,-1.1322,0;-2.7855,-.4665,0;-1.7973,-2.1819,0;-2.4079,-1.909,0;-2.1849,.1967,0;-1.5311,.3359,0;-.4708,-1.5009,0;-.9194,-1.9976,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.396,5.9551,0;-.8934,6.8226,0;-.211,6.6376,0;-2.7443,1.8878,0;-3.7443,1.8849,0;-3.2428,1.3863,0;-3.7546,5.894,0;-2.7546,5.894,0;-3.2546,6.394,0;
Duplicates	CHEMBL5188844
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188844.sdf