CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195290 (2537986)

Formula C₂₂H₁₆F₂N₂O₃S

MW 426.44

InChIKey UKNQCXDPOKJZSM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

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 4.37

logP 4.416

PSA 99.57

MR 111.256

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.9311

PM7_Total_Energy_ev -5284.46368

PM7_Electronic_Energy_ev -40897.31174

PM7_Dipole_Debye 5.50583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 401.04

PM7_COSMO_Volue_cubic_ang 461.96

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -5.163

PM7_Electronigativity_ev 5.163

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 3.523204996034893

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

SMILES c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCc4ccc(cc4F)F)O

Canonical_SMILES Fc1ccc(c(c1)F)CNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1

InChI 1/C22H16F2N2O3S/c23-15-7-6-14(16(24)10-15)11-25-21(28)18-19(27)20-17(8-9-30-20)26(22(18)29)12-13-4-2-1-3-5-13/h1-10,27H,11-12H2,(H,25,28)/f/h25H

InChI_3D 1S/C22H16F2N2O3S/c23-15-7-6-14(16(24)10-15)11-25-21(28)18-19(27)20-17(8-9-30-20)26(22(18)29)12-13-4-2-1-3-5-13/h1-10,27H,11-12H2,(H,25,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,22,21,11,12,14,15,13,18,17,16,20,19,28,29,24,23,27,26,25,30/E:(2,3)(4,5)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNOOOFFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;d4s5;s6;s8;s7d9;s9d12;d13;s16;d17;s18;s18;s11;s12;s13s19s21;s20s22;d19;d20;s17;s14;s15;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s24;s27;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;-3.467,3.0008,0;-4.3345,3.4983,0;2.6938,-.3125,0;-5.202,1.9956,0;3.2858,.5023,0;.867,-2.4978,0;-3.467,1.9956,0;1.736,-.0012,0;-5.202,3.0008,0;-4.3345,1.4879,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;.8675,-1.4978,0;-2.5995,1.4981,0;.868,-.4978,0;-1.732,1.0007,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;-6.0673,3.502,0;-4.3345,.4879,0;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;-3.0344,3.2514,0;-4.3345,3.9983,0;2.8483,-.788,0;-5.6358,1.7468,0;3.7858,.5023,0;.3675,-1.4975,0;1.3675,-1.4981,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-1.7306,.5007,0;.435,2.7638,0;

Duplicates CHEMBL5195290

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195290.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195290.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195290.sdf

Formula	C₂₂H₁₆F₂N₂O₃S
MW	426.44
InChIKey	UKNQCXDPOKJZSM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
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	4.37
logP	4.416
PSA	99.57
MR	111.256
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.9311
PM7_Total_Energy_ev	-5284.46368
PM7_Electronic_Energy_ev	-40897.31174
PM7_Dipole_Debye	5.50583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	401.04
PM7_COSMO_Volue_cubic_ang	461.96
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-5.163
PM7_Electronigativity_ev	5.163
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	3.523204996034893
OPENEYE_Name	4-benzyl-~{N}-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCc4ccc(cc4F)F)O
Canonical_SMILES	Fc1ccc(c(c1)F)CNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1
InChI	1/C22H16F2N2O3S/c23-15-7-6-14(16(24)10-15)11-25-21(28)18-19(27)20-17(8-9-30-20)26(22(18)29)12-13-4-2-1-3-5-13/h1-10,27H,11-12H2,(H,25,28)/f/h25H
InChI_3D	1S/C22H16F2N2O3S/c23-15-7-6-14(16(24)10-15)11-25-21(28)18-19(27)20-17(8-9-30-20)26(22(18)29)12-13-4-2-1-3-5-13/h1-10,27H,11-12H2,(H,25,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,22,21,11,12,14,15,13,18,17,16,20,19,28,29,24,23,27,26,25,30/E:(2,3)(4,5)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNOOOFFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;d4s5;s6;s8;s7d9;s9d12;d13;s16;d17;s18;s18;s11;s12;s13s19s21;s20s22;d19;d20;s17;s14;s15;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s24;s27;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;-3.467,3.0008,0;-4.3345,3.4983,0;2.6938,-.3125,0;-5.202,1.9956,0;3.2858,.5023,0;.867,-2.4978,0;-3.467,1.9956,0;1.736,-.0012,0;-5.202,3.0008,0;-4.3345,1.4879,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;.8675,-1.4978,0;-2.5995,1.4981,0;.868,-.4978,0;-1.732,1.0007,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;-6.0673,3.502,0;-4.3345,.4879,0;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;-3.0344,3.2514,0;-4.3345,3.9983,0;2.8483,-.788,0;-5.6358,1.7468,0;3.7858,.5023,0;.3675,-1.4975,0;1.3675,-1.4981,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-1.7306,.5007,0;.435,2.7638,0;
Duplicates	CHEMBL5195290
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195290.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195290.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195290.sdf