CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190462 (2532688)

Formula C₁₇H₁₇N₃O₄S

MW 359.4

InChIKey IRMWAZINGQJWEB-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

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 2.59

logP 3.0628

PSA 110.81

MR 96.0712

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.38938

PM7_Total_Energy_ev -4231.57981

PM7_Electronic_Energy_ev -32393.72673

PM7_Dipole_Debye 3.56297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 350.63

PM7_COSMO_Volue_cubic_ang 403.26

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 7.091

PM7_Global_Hardness_ev 3.5455

PM7_Global_Softness_ev 0.2820476660555634

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -0.886375

PM7_Electrophilicity_ev 3.4005091312931888

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

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

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

InChI 1/C17H17N3O4S/c1-18-17-19-10-5-6-25-16(10)13(20-17)14(21)9-7-11(22-2)15(24-4)12(8-9)23-3/h5-8H,1-4H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C17H17N3O4S/c1-18-17-19-10-5-6-25-16(10)13(20-17)14(21)9-7-11(22-2)15(24-4)12(8-9)23-3/h5-8H,1-4H3,(H,18,19,20)

AuxInfo 1/1/N:14,15,16,17,1,4,2,3,5,6,7,8,11,13,9,10,12,20,18,19,21,22,23,24,25/E:(2,3)(7,8)(11,12)(22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;;;;s6d12;d11s12;s12s14;d13;s7s15;s8s16;s9s17;s4s10;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;/rC:2.6938,-.3125,0;-.6446,4.3888,0;-1.5121,2.8863,0;3.2858,.5023,0;-.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;;.868,2.5138,0;-1.732,-.0025,0;-.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;2.8483,-.788,0;-.2113,4.6382,0;-1.5114,2.3863,0;3.7858,.5023,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.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;-.8646,-1.0013,0;

Duplicates CHEMBL5190462

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190462.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190462.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190462.sdf

Formula	C₁₇H₁₇N₃O₄S
MW	359.4
InChIKey	IRMWAZINGQJWEB-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
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	2.59
logP	3.0628
PSA	110.81
MR	96.0712
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.38938
PM7_Total_Energy_ev	-4231.57981
PM7_Electronic_Energy_ev	-32393.72673
PM7_Dipole_Debye	3.56297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	350.63
PM7_COSMO_Volue_cubic_ang	403.26
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	7.091
PM7_Global_Hardness_ev	3.5455
PM7_Global_Softness_ev	0.2820476660555634
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-0.886375
PM7_Electrophilicity_ev	3.4005091312931888
OPENEYE_Name	[2-(methylamino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1csc2c1nc(nc2C(=O)c3cc(c(c(c3)OC)OC)OC)NC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1nc(NC)nc2c1scc2
InChI	1/C17H17N3O4S/c1-18-17-19-10-5-6-25-16(10)13(20-17)14(21)9-7-11(22-2)15(24-4)12(8-9)23-3/h5-8H,1-4H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C17H17N3O4S/c1-18-17-19-10-5-6-25-16(10)13(20-17)14(21)9-7-11(22-2)15(24-4)12(8-9)23-3/h5-8H,1-4H3,(H,18,19,20)
AuxInfo	1/1/N:14,15,16,17,1,4,2,3,5,6,7,8,11,13,9,10,12,20,18,19,21,22,23,24,25/E:(2,3)(7,8)(11,12)(22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;;;;s6d12;d11s12;s12s14;d13;s7s15;s8s16;s9s17;s4s10;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;/rC:2.6938,-.3125,0;-.6446,4.3888,0;-1.5121,2.8863,0;3.2858,.5023,0;-.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;;.868,2.5138,0;-1.732,-.0025,0;-.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;2.8483,-.788,0;-.2113,4.6382,0;-1.5114,2.3863,0;3.7858,.5023,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.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;-.8646,-1.0013,0;
Duplicates	CHEMBL5190462
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190462.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190462.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190462.sdf