CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111052 (11985)

Formula C₂₄H₂₁FN₄O₂S

MW 448.52

InChIKey JQDHHMODXIURJP-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 5.344

PSA 94.34

MR 124.541

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.96745

PM7_Total_Energy_ev -5208.00489

PM7_Electronic_Energy_ev -43021.6745

PM7_Dipole_Debye 4.00893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 446.98

PM7_COSMO_Volue_cubic_ang 511.69

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.657370278718416

OPENEYE_Name ~{N}-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]-2-pyridyl]-4-methoxy-benzamide

SMILES c1cc(ccc1c2c(n(c(n2)SC)C)c3ccnc(c3)NC(=O)c4ccc(cc4)OC)F

Canonical_SMILES CSc1nc(c(n1C)c1ccnc(c1)NC(=O)c1ccc(cc1)OC)c1ccc(cc1)F

InChI 1/C24H21FN4O2S/c1-29-22(21(28-24(29)32-3)15-4-8-18(25)9-5-15)17-12-13-26-20(14-17)27-23(30)16-6-10-19(31-2)11-7-16/h4-14H,1-3H3,(H,26,27,30)/f/h27H

InChI_3D 1S/C24H21FN4O2S/c1-29-22(21(28-24(29)32-3)15-4-8-18(25)9-5-15)17-12-13-26-20(14-17)27-23(30)16-6-10-19(31-2)11-7-16/h4-14H,1-3H3,(H,26,27,30)

AuxInfo 1/1/N:22,23,24,1,2,3,4,7,8,5,6,9,11,10,12,14,13,16,15,19,17,18,21,20,31,25,28,26,27,29,30,32/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;s1d2;s9d10;s3d4;s5d6;s7d8;s12;s13d17;s10;;s14;;;;s11d19;s17d20;s18s20s22;s19s21;d21;s15s23;s16;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;/rC:-3.2166,-1.7117,0;-2.6776,-.0626,0;3.4686,2.9925,0;2.6055,4.4976,0;4.3406,3.4925,0;3.4775,4.9976,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4742,-1.0417,0;;2.6054,3.4976,0;4.3495,4.4976,0;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;.4999,-2.5405,0;1.7379,3.0001,0;1.7617,-1.2754,0;6.0815,4.4925,0;.678,-4.2634,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;1.735,2.0001,0;.8734,3.5027,0;5.217,4.9951,0;-5.3357,-.1065,0;1.0863,-3.3505,0;-3.1128,-2.2008,0;-2.305,.2708,0;3.4664,2.4925,0;2.1729,4.7483,0;4.7721,3.24,0;3.4775,5.4976,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9168,-1.7507,0;2.2371,-1.1203,0;1.6067,-.8,0;5.8302,4.0603,0;6.3328,4.9248,0;6.5138,4.2413,0;.2216,-4.0592,0;1.1344,-4.4675,0;.4738,-4.7198,0;2.1673,1.7489,0;

Duplicates CHEMBL111052

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111052.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111052.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111052.sdf

Formula	C₂₄H₂₁FN₄O₂S
MW	448.52
InChIKey	JQDHHMODXIURJP-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	5.344
PSA	94.34
MR	124.541
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.96745
PM7_Total_Energy_ev	-5208.00489
PM7_Electronic_Energy_ev	-43021.6745
PM7_Dipole_Debye	4.00893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	446.98
PM7_COSMO_Volue_cubic_ang	511.69
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.657370278718416
OPENEYE_Name	~{N}-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]-2-pyridyl]-4-methoxy-benzamide
SMILES	c1cc(ccc1c2c(n(c(n2)SC)C)c3ccnc(c3)NC(=O)c4ccc(cc4)OC)F
Canonical_SMILES	CSc1nc(c(n1C)c1ccnc(c1)NC(=O)c1ccc(cc1)OC)c1ccc(cc1)F
InChI	1/C24H21FN4O2S/c1-29-22(21(28-24(29)32-3)15-4-8-18(25)9-5-15)17-12-13-26-20(14-17)27-23(30)16-6-10-19(31-2)11-7-16/h4-14H,1-3H3,(H,26,27,30)/f/h27H
InChI_3D	1S/C24H21FN4O2S/c1-29-22(21(28-24(29)32-3)15-4-8-18(25)9-5-15)17-12-13-26-20(14-17)27-23(30)16-6-10-19(31-2)11-7-16/h4-14H,1-3H3,(H,26,27,30)
AuxInfo	1/1/N:22,23,24,1,2,3,4,7,8,5,6,9,11,10,12,14,13,16,15,19,17,18,21,20,31,25,28,26,27,29,30,32/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;s1d2;s9d10;s3d4;s5d6;s7d8;s12;s13d17;s10;;s14;;;;s11d19;s17d20;s18s20s22;s19s21;d21;s15s23;s16;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;/rC:-3.2166,-1.7117,0;-2.6776,-.0626,0;3.4686,2.9925,0;2.6055,4.4976,0;4.3406,3.4925,0;3.4775,4.9976,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4742,-1.0417,0;;2.6054,3.4976,0;4.3495,4.4976,0;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;.4999,-2.5405,0;1.7379,3.0001,0;1.7617,-1.2754,0;6.0815,4.4925,0;.678,-4.2634,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;1.735,2.0001,0;.8734,3.5027,0;5.217,4.9951,0;-5.3357,-.1065,0;1.0863,-3.3505,0;-3.1128,-2.2008,0;-2.305,.2708,0;3.4664,2.4925,0;2.1729,4.7483,0;4.7721,3.24,0;3.4775,5.4976,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9168,-1.7507,0;2.2371,-1.1203,0;1.6067,-.8,0;5.8302,4.0603,0;6.3328,4.9248,0;6.5138,4.2413,0;.2216,-4.0592,0;1.1344,-4.4675,0;.4738,-4.7198,0;2.1673,1.7489,0;
Duplicates	CHEMBL111052
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111052.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111052.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111052.sdf