CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185286 (2527057)

Formula C₂₂H₁₇FN₂O₃S

MW 408.45

InChIKey HJOXLXOAKGRCBA-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

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 4.23

logP 4.2769

PSA 99.57

MR 111.298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.07409

PM7_Total_Energy_ev -4831.87589

PM7_Electronic_Energy_ev -37902.50674

PM7_Dipole_Debye 5.66897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 390.85

PM7_COSMO_Volue_cubic_ang 462.27

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 3.3819112323662495

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

SMILES c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCc4ccc(cc4)F)O

Canonical_SMILES Fc1ccc(cc1)CNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1

InChI 1/C22H17FN2O3S/c23-16-8-6-14(7-9-16)12-24-21(27)18-19(26)20-17(10-11-29-20)25(22(18)28)13-15-4-2-1-3-5-15/h1-11,26H,12-13H2,(H,24,27)/f/h24H

InChI_3D 1S/C22H17FN2O3S/c23-16-8-6-14(7-9-16)12-24-21(27)18-19(26)20-17(10-11-29-20)25(22(18)28)13-15-4-2-1-3-5-15/h1-11,26H,12-13H2,(H,24,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,22,21,13,12,15,14,18,17,16,20,19,28,24,23,27,26,25,29/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s10;s8d9;d14;s16;d17;s18;s18;s12;s13;s14s19s21;s20s22;d19;d20;s17;s15;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;-4.3301,1.4905,0;-3.4671,2.9956,0;-5.2022,1.9905,0;-4.3391,3.4956,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;-3.467,1.9956,0;1.736,-.0012,0;-5.2111,2.9956,0;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;-6.0786,3.4931,0;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;-4.3279,.9905,0;-3.0345,3.2462,0;-5.6337,1.738,0;-4.3391,3.9956,0;2.8483,-.788,0;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 CHEMBL5185286

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185286.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185286.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185286.sdf

Formula	C₂₂H₁₇FN₂O₃S
MW	408.45
InChIKey	HJOXLXOAKGRCBA-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
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	4.23
logP	4.2769
PSA	99.57
MR	111.298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.07409
PM7_Total_Energy_ev	-4831.87589
PM7_Electronic_Energy_ev	-37902.50674
PM7_Dipole_Debye	5.66897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	390.85
PM7_COSMO_Volue_cubic_ang	462.27
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	3.3819112323662495
OPENEYE_Name	4-benzyl-~{N}-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCc4ccc(cc4)F)O
Canonical_SMILES	Fc1ccc(cc1)CNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1
InChI	1/C22H17FN2O3S/c23-16-8-6-14(7-9-16)12-24-21(27)18-19(26)20-17(10-11-29-20)25(22(18)28)13-15-4-2-1-3-5-15/h1-11,26H,12-13H2,(H,24,27)/f/h24H
InChI_3D	1S/C22H17FN2O3S/c23-16-8-6-14(7-9-16)12-24-21(27)18-19(26)20-17(10-11-29-20)25(22(18)28)13-15-4-2-1-3-5-15/h1-11,26H,12-13H2,(H,24,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,22,21,13,12,15,14,18,17,16,20,19,28,24,23,27,26,25,29/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s10;s8d9;d14;s16;d17;s18;s18;s12;s13;s14s19s21;s20s22;d19;d20;s17;s15;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;-4.3301,1.4905,0;-3.4671,2.9956,0;-5.2022,1.9905,0;-4.3391,3.4956,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;-3.467,1.9956,0;1.736,-.0012,0;-5.2111,2.9956,0;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;-6.0786,3.4931,0;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;-4.3279,.9905,0;-3.0345,3.2462,0;-5.6337,1.738,0;-4.3391,3.9956,0;2.8483,-.788,0;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	CHEMBL5185286
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185286.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185286.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185286.sdf