CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195655 (2538388)

Formula C₂₁H₂₃N₃O₅S

MW 429.49

InChIKey HJMLUVJYCBFNGX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.612

PSA 120.04

MR 114.27

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.26118

PM7_Total_Energy_ev -5099.31992

PM7_Electronic_Energy_ev -44557.88684

PM7_Dipole_Debye 2.68173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -1.408

PM7_COSMO_Area_square_ang 395.91

PM7_COSMO_Volue_cubic_ang 495.28

PM7_Electron_Affinity_ev 1.408

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 3.45317163808984

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

SMILES c1csc2c1nc(nc2C(=O)c3cc(c(c(c3)OC)OC)OC)NC4CCOCC4

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)c1nc(NC2CCOCC2)nc2c1scc2

InChI 1/C21H23N3O5S/c1-26-15-10-12(11-16(27-2)19(15)28-3)18(25)17-20-14(6-9-30-20)23-21(24-17)22-13-4-7-29-8-5-13/h6,9-11,13H,4-5,7-8H2,1-3H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C21H23N3O5S/c1-26-15-10-12(11-16(27-2)19(15)28-3)18(25)17-20-14(6-9-30-20)23-21(24-17)22-13-4-7-29-8-5-13/h6,9-11,13H,4-5,7-8H2,1-3H3,(H,22,23,24)

AuxInfo 1/1/N:19,20,21,14,15,1,16,17,4,2,3,5,18,6,7,8,11,13,9,10,12,24,22,23,25,27,28,29,26,30/E:(1,2)(4,5)(7,8)(10,11)(15,16)(26,27)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;;s14;s15;s14s15;;;;s6d12;d11s12;s12s18;d13;s16s17;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;-.5158,-3.1891,0;-1.8475,-2.0771,0;-1.16,-3.9607,0;-2.4918,-2.8487,0;-.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;-2.1513,-3.7944,0;-.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;-.0838,-2.9373,0;-.1931,-3.5711,0;-2.2809,-1.8277,0;-1.6767,-1.6072,0;-.7259,-4.2088,0;-1.328,-4.4316,0;-2.9252,-3.098,0;-2.8134,-2.4658,0;-.3707,-2.1628,0;.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 CHEMBL5195655

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195655.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195655.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195655.sdf

Formula	C₂₁H₂₃N₃O₅S
MW	429.49
InChIKey	HJMLUVJYCBFNGX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.612
PSA	120.04
MR	114.27
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.26118
PM7_Total_Energy_ev	-5099.31992
PM7_Electronic_Energy_ev	-44557.88684
PM7_Dipole_Debye	2.68173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-1.408
PM7_COSMO_Area_square_ang	395.91
PM7_COSMO_Volue_cubic_ang	495.28
PM7_Electron_Affinity_ev	1.408
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	3.45317163808984
OPENEYE_Name	[2-(tetrahydropyran-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1csc2c1nc(nc2C(=O)c3cc(c(c(c3)OC)OC)OC)NC4CCOCC4
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1nc(NC2CCOCC2)nc2c1scc2
InChI	1/C21H23N3O5S/c1-26-15-10-12(11-16(27-2)19(15)28-3)18(25)17-20-14(6-9-30-20)23-21(24-17)22-13-4-7-29-8-5-13/h6,9-11,13H,4-5,7-8H2,1-3H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C21H23N3O5S/c1-26-15-10-12(11-16(27-2)19(15)28-3)18(25)17-20-14(6-9-30-20)23-21(24-17)22-13-4-7-29-8-5-13/h6,9-11,13H,4-5,7-8H2,1-3H3,(H,22,23,24)
AuxInfo	1/1/N:19,20,21,14,15,1,16,17,4,2,3,5,18,6,7,8,11,13,9,10,12,24,22,23,25,27,28,29,26,30/E:(1,2)(4,5)(7,8)(10,11)(15,16)(26,27)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;;s14;s15;s14s15;;;;s6d12;d11s12;s12s18;d13;s16s17;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;-.5158,-3.1891,0;-1.8475,-2.0771,0;-1.16,-3.9607,0;-2.4918,-2.8487,0;-.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;-2.1513,-3.7944,0;-.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;-.0838,-2.9373,0;-.1931,-3.5711,0;-2.2809,-1.8277,0;-1.6767,-1.6072,0;-.7259,-4.2088,0;-1.328,-4.4316,0;-2.9252,-3.098,0;-2.8134,-2.4658,0;-.3707,-2.1628,0;.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	CHEMBL5195655
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195655.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195655.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195655.sdf