CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197117 (2539970)

Formula C₂₀H₂₀N₂O₃S

MW 368.45

InChIKey XJPRFVZDJDPCEM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 3.8802

PSA 99.57

MR 103.967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.86178

PM7_Total_Energy_ev -4162.13433

PM7_Electronic_Energy_ev -33471.22574

PM7_Dipole_Debye 4.88346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -1.277

PM7_COSMO_Area_square_ang 366.67

PM7_COSMO_Volue_cubic_ang 424

PM7_Electron_Affinity_ev 1.277

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 3.3880222837552743

OPENEYE_Name 4-benzyl-~{N}-cyclopentyl-7-hydroxy-5-oxo-thieno[3,2-b]pyridine-6-carboxamide

SMILES c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NC4CCCC4)O

Canonical_SMILES O=C(c1c(O)c2sccc2n(c1=O)Cc1ccccc1)NC1CCCC1

InChI 1/C20H20N2O3S/c23-17-16(19(24)21-14-8-4-5-9-14)20(25)22(15-10-11-26-18(15)17)12-13-6-2-1-3-7-13/h1-3,6-7,10-11,14,23H,4-5,8-9,12H2,(H,21,24)/f/h21H

InChI_3D 1S/C20H20N2O3S/c23-17-16(19(24)21-14-8-4-5-9-14)20(25)22(15-10-11-26-18(15)17)12-13-6-2-1-3-7-13/h1-3,6-7,10-11,14,23H,4-5,8-9,12H2,(H,21,24)

AuxInfo 1/1/N:1,2,3,15,16,4,5,17,18,6,7,20,8,19,9,12,11,10,14,13,22,21,25,24,23,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;s15;s15;s16;s17s18;s8;s9s13s20;s14s19;d13;d14;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s22;s25;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;-4.6485,1.058,0;-4.8613,2.0368,0;-3.6524,.9556,0;-3.9928,2.5413,0;-3.2502,1.8712,0;.8675,-1.4978,0;.868,-.4978,0;-1.732,1.0007,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;2.6938,1.3169,0;.8657,-5.0082,0;-.4341,-4.2607,0;2.1662,-4.262,0;-.4344,-2.7561,0;2.1681,-2.7575,0;2.8483,-.788,0;3.7858,.5023,0;-5.1456,1.0038,0;-4.647,.558,0;-5.0662,2.4928,0;-5.3362,1.8804,0;-3.7547,.4662,0;-3.1762,.8031,0;-3.6212,2.8759,0;-4.2872,2.9454,0;-2.9566,2.276,0;.3675,-1.4975,0;1.3675,-1.4981,0;-1.7306,.5007,0;.435,2.7638,0;

Duplicates CHEMBL5197117

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197117.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197117.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197117.sdf

Formula	C₂₀H₂₀N₂O₃S
MW	368.45
InChIKey	XJPRFVZDJDPCEM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	3.8802
PSA	99.57
MR	103.967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.86178
PM7_Total_Energy_ev	-4162.13433
PM7_Electronic_Energy_ev	-33471.22574
PM7_Dipole_Debye	4.88346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-1.277
PM7_COSMO_Area_square_ang	366.67
PM7_COSMO_Volue_cubic_ang	424
PM7_Electron_Affinity_ev	1.277
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	3.3880222837552743
OPENEYE_Name	4-benzyl-~{N}-cyclopentyl-7-hydroxy-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NC4CCCC4)O
Canonical_SMILES	O=C(c1c(O)c2sccc2n(c1=O)Cc1ccccc1)NC1CCCC1
InChI	1/C20H20N2O3S/c23-17-16(19(24)21-14-8-4-5-9-14)20(25)22(15-10-11-26-18(15)17)12-13-6-2-1-3-7-13/h1-3,6-7,10-11,14,23H,4-5,8-9,12H2,(H,21,24)/f/h21H
InChI_3D	1S/C20H20N2O3S/c23-17-16(19(24)21-14-8-4-5-9-14)20(25)22(15-10-11-26-18(15)17)12-13-6-2-1-3-7-13/h1-3,6-7,10-11,14,23H,4-5,8-9,12H2,(H,21,24)
AuxInfo	1/1/N:1,2,3,15,16,4,5,17,18,6,7,20,8,19,9,12,11,10,14,13,22,21,25,24,23,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;s15;s15;s16;s17s18;s8;s9s13s20;s14s19;d13;d14;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s22;s25;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;-4.6485,1.058,0;-4.8613,2.0368,0;-3.6524,.9556,0;-3.9928,2.5413,0;-3.2502,1.8712,0;.8675,-1.4978,0;.868,-.4978,0;-1.732,1.0007,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;2.6938,1.3169,0;.8657,-5.0082,0;-.4341,-4.2607,0;2.1662,-4.262,0;-.4344,-2.7561,0;2.1681,-2.7575,0;2.8483,-.788,0;3.7858,.5023,0;-5.1456,1.0038,0;-4.647,.558,0;-5.0662,2.4928,0;-5.3362,1.8804,0;-3.7547,.4662,0;-3.1762,.8031,0;-3.6212,2.8759,0;-4.2872,2.9454,0;-2.9566,2.276,0;.3675,-1.4975,0;1.3675,-1.4981,0;-1.7306,.5007,0;.435,2.7638,0;
Duplicates	CHEMBL5197117
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197117.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197117.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197117.sdf