CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194114 (2536686)

Formula C₁₉H₂₀N₂O₃S

MW 356.44

InChIKey HURDGGGKSYBXNL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 5

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 3.79

logP 3.7377

PSA 99.57

MR 101.274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.1889

PM7_Total_Energy_ev -4039.31867

PM7_Electronic_Energy_ev -31817.23788

PM7_Dipole_Debye 4.91428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 364.67

PM7_COSMO_Volue_cubic_ang 415.87

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 3.3922552735662492

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

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

Canonical_SMILES CCCCNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1

InChI 1/C19H20N2O3S/c1-2-3-10-20-18(23)15-16(22)17-14(9-11-25-17)21(19(15)24)12-13-7-5-4-6-8-13/h4-9,11,22H,2-3,10,12H2,1H3,(H,20,23)/f/h20H

InChI_3D 1S/C19H20N2O3S/c1-2-3-10-20-18(23)15-16(22)17-14(9-11-25-17)21(19(15)24)12-13-7-5-4-6-8-13/h4-9,11,22H,2-3,10,12H2,1H3,(H,20,23)

AuxInfo 1/1/N:15,17,18,1,2,3,4,5,6,19,7,16,8,9,12,11,10,14,13,21,20,24,23,22,25/E:(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;s8;s15;s17;s18;s9s13s16;s14s19;d13;d14;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s24;/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;-4.3404,4.493,0;.8675,-1.4978,0;-3.4729,3.9956,0;-2.6054,3.4981,0;-1.738,3.0007,0;.868,-.4978,0;-.8705,2.5032,0;-.8653,-.5013,0;-1.732,1.0007,0;.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;-4.0917,4.9267,0;-4.5892,4.0592,0;-4.7742,4.7417,0;.3675,-1.4975,0;1.3675,-1.4981,0;-3.7217,3.5618,0;-3.2242,4.4293,0;-2.8542,3.0644,0;-2.3567,3.9319,0;-1.9867,2.5669,0;-1.4892,3.4344,0;-.4382,2.7545,0;1.301,2.7638,0;

Duplicates CHEMBL5194114

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194114.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194114.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194114.sdf

Formula	C₁₉H₂₀N₂O₃S
MW	356.44
InChIKey	HURDGGGKSYBXNL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	5
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	3.79
logP	3.7377
PSA	99.57
MR	101.274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.1889
PM7_Total_Energy_ev	-4039.31867
PM7_Electronic_Energy_ev	-31817.23788
PM7_Dipole_Debye	4.91428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	364.67
PM7_COSMO_Volue_cubic_ang	415.87
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	3.3922552735662492
OPENEYE_Name	4-benzyl-~{N}-butyl-7-hydroxy-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCCCC)O
Canonical_SMILES	CCCCNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1
InChI	1/C19H20N2O3S/c1-2-3-10-20-18(23)15-16(22)17-14(9-11-25-17)21(19(15)24)12-13-7-5-4-6-8-13/h4-9,11,22H,2-3,10,12H2,1H3,(H,20,23)/f/h20H
InChI_3D	1S/C19H20N2O3S/c1-2-3-10-20-18(23)15-16(22)17-14(9-11-25-17)21(19(15)24)12-13-7-5-4-6-8-13/h4-9,11,22H,2-3,10,12H2,1H3,(H,20,23)
AuxInfo	1/1/N:15,17,18,1,2,3,4,5,6,19,7,16,8,9,12,11,10,14,13,21,20,24,23,22,25/E:(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;s8;s15;s17;s18;s9s13s16;s14s19;d13;d14;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s24;/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;-4.3404,4.493,0;.8675,-1.4978,0;-3.4729,3.9956,0;-2.6054,3.4981,0;-1.738,3.0007,0;.868,-.4978,0;-.8705,2.5032,0;-.8653,-.5013,0;-1.732,1.0007,0;.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;-4.0917,4.9267,0;-4.5892,4.0592,0;-4.7742,4.7417,0;.3675,-1.4975,0;1.3675,-1.4981,0;-3.7217,3.5618,0;-3.2242,4.4293,0;-2.8542,3.0644,0;-2.3567,3.9319,0;-1.9867,2.5669,0;-1.4892,3.4344,0;-.4382,2.7545,0;1.301,2.7638,0;
Duplicates	CHEMBL5194114
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194114.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194114.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194114.sdf