CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190914 (2533176)

Formula C₁₉H₂₀N₂O₃S

MW 356.44

InChIKey LUSYYWQGGQODKX-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 7

Unbranched_Chain 2

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 3.55

logP 3.5936

PSA 99.57

MR 101.274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.38031

PM7_Total_Energy_ev -4039.36632

PM7_Electronic_Energy_ev -31887.45372

PM7_Dipole_Debye 4.85841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 362.75

PM7_COSMO_Volue_cubic_ang 417.11

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 3.3920337552742614

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

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

Canonical_SMILES CC(CNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1)C

InChI 1/C19H20N2O3S/c1-12(2)10-20-18(23)15-16(22)17-14(8-9-25-17)21(19(15)24)11-13-6-4-3-5-7-13/h3-9,12,22H,10-11H2,1-2H3,(H,20,23)/f/h20H

InChI_3D 1S/C19H20N2O3S/c1-12(2)10-20-18(23)15-16(22)17-14(8-9-25-17)21(19(15)24)11-13-6-4-3-5-7-13/h3-9,12,22H,10-11H2,1-2H3,(H,20,23)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,18,17,19,8,9,12,11,10,14,13,21,20,24,23,22,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;;s8;;s15s16s18;s9s13s17;s14s18;d13;d14;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;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;;-1.5181,1.8763,0;-4.6151,1.5011,0;-4.9852,2.8661,0;.8675,-1.4978,0;-3.2502,1.8712,0;-4.1177,2.3686,0;.868,-.4978,0;-2.3827,1.3738,0;-.8653,-.5013,0;-1.5211,2.8763,0;.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;-5.0489,1.7499,0;-4.1814,1.2524,0;-4.8638,1.0674,0;-5.2339,2.4323,0;-4.7364,3.2998,0;-5.4189,3.1148,0;.3675,-1.4975,0;1.3675,-1.4981,0;-3.0014,2.305,0;-3.4989,1.4375,0;-3.8689,2.8024,0;-2.3812,.8738,0;.435,2.7638,0;

Duplicates CHEMBL5190914

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190914.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190914.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190914.sdf

Formula	C₁₉H₂₀N₂O₃S
MW	356.44
InChIKey	LUSYYWQGGQODKX-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	7
Unbranched_Chain	2
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	3.55
logP	3.5936
PSA	99.57
MR	101.274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.38031
PM7_Total_Energy_ev	-4039.36632
PM7_Electronic_Energy_ev	-31887.45372
PM7_Dipole_Debye	4.85841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	362.75
PM7_COSMO_Volue_cubic_ang	417.11
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	3.3920337552742614
OPENEYE_Name	4-benzyl-7-hydroxy-~{N}-isobutyl-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCC(C)C)O
Canonical_SMILES	CC(CNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1)C
InChI	1/C19H20N2O3S/c1-12(2)10-20-18(23)15-16(22)17-14(8-9-25-17)21(19(15)24)11-13-6-4-3-5-7-13/h3-9,12,22H,10-11H2,1-2H3,(H,20,23)/f/h20H
InChI_3D	1S/C19H20N2O3S/c1-12(2)10-20-18(23)15-16(22)17-14(8-9-25-17)21(19(15)24)11-13-6-4-3-5-7-13/h3-9,12,22H,10-11H2,1-2H3,(H,20,23)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,18,17,19,8,9,12,11,10,14,13,21,20,24,23,22,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;;s8;;s15s16s18;s9s13s17;s14s18;d13;d14;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;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;;-1.5181,1.8763,0;-4.6151,1.5011,0;-4.9852,2.8661,0;.8675,-1.4978,0;-3.2502,1.8712,0;-4.1177,2.3686,0;.868,-.4978,0;-2.3827,1.3738,0;-.8653,-.5013,0;-1.5211,2.8763,0;.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;-5.0489,1.7499,0;-4.1814,1.2524,0;-4.8638,1.0674,0;-5.2339,2.4323,0;-4.7364,3.2998,0;-5.4189,3.1148,0;.3675,-1.4975,0;1.3675,-1.4981,0;-3.0014,2.305,0;-3.4989,1.4375,0;-3.8689,2.8024,0;-2.3812,.8738,0;.435,2.7638,0;
Duplicates	CHEMBL5190914
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190914.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190914.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190914.sdf