CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196844 (2539685)

Formula C₂₆H₂₆FN₅OS

MW 475.58

InChIKey FBKAXBKHUJJONX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 5.7283

PSA 80.51

MR 139.106

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.15975

PM7_Total_Energy_ev -5411.45382

PM7_Electronic_Energy_ev -48965.12161

PM7_Dipole_Debye 3.27148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.788

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 464.14

PM7_COSMO_Volue_cubic_ang 559.94

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 7.788

PM7_Energy_Gap_ev 7.272

PM7_Global_Hardness_ev 3.636

PM7_Global_Softness_ev 0.27502750275027504

PM7_Chemical_Potential_ev -4.152

PM7_Electronigativity_ev 4.152

PM7_Back_Donation_Energy_ev -0.909

PM7_Electrophilicity_ev 2.3706138613861385

OPENEYE_Name 4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]-~{N}-(4-morpholinophenyl)pyridin-2-amine

SMILES c1cc(ccc1c2c(n(c(n2)SC)C)c3ccnc(c3)Nc4ccc(cc4)N5CCOCC5)F

Canonical_SMILES CSc1nc(c(n1C)c1ccnc(c1)Nc1ccc(cc1)N1CCOCC1)c1ccc(cc1)F

InChI 1/C26H26FN5OS/c1-31-25(24(30-26(31)34-2)18-3-5-20(27)6-4-18)19-11-12-28-23(17-19)29-21-7-9-22(10-8-21)32-13-15-33-16-14-32/h3-12,17H,13-16H2,1-2H3,(H,28,29)/f/h29H

InChI_3D 1S/C26H26FN5OS/c1-31-25(24(30-26(31)34-2)18-3-5-20(27)6-4-18)19-11-12-28-23(17-19)29-21-7-9-22(10-8-21)32-13-15-33-16-14-32/h3-12,17H,13-16H2,1-2H3,(H,28,29)

AuxInfo 1/1/N:25,26,1,2,7,8,5,6,3,4,9,11,21,22,23,24,10,12,13,16,15,14,19,17,18,20,33,27,31,28,29,30,32,34/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;s1d2;s9d10;s3d4;s5d6;s7d8;s12;s13d17;s10;;;;s21;s22;;;s11d19;s17d20;s18s20s25;s14s21s22;s15s19;s23s24;s16;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s31;/rC:-3.2166,-1.7117,0;-2.6776,-.0626,0;.8749,4.5156,0;2.6099,4.5105,0;.8719,3.5104,0;2.6069,3.5053,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4742,-1.0417,0;;1.7439,5.0105,0;1.7379,3.0001,0;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;.4999,-2.5405,0;2.6158,6.5055,0;.8808,6.5106,0;2.6188,7.5107,0;.8838,7.5158,0;1.7617,-1.2754,0;.678,-4.2634,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;1.7468,6.0105,0;1.735,2.0001,0;1.7528,8.0209,0;-5.3357,-.1065,0;1.0863,-3.3505,0;-3.1128,-2.2008,0;-2.305,.2708,0;.443,4.7675,0;3.0433,4.7598,0;.4375,3.263,0;3.04,3.2553,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7845,6.0348,0;3.1085,6.5904,0;.3886,6.5984,0;.7093,6.0409,0;3.1107,7.4214,0;2.793,7.9793,0;.7123,7.9855,0;.3913,7.4294,0;1.9168,-1.7507,0;2.2371,-1.1203,0;1.6067,-.8,0;.2216,-4.0592,0;1.1344,-4.4675,0;.4738,-4.7198,0;2.1673,1.7489,0;

Duplicates CHEMBL5196844

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196844.sdf

Formula	C₂₆H₂₆FN₅OS
MW	475.58
InChIKey	FBKAXBKHUJJONX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	5.7283
PSA	80.51
MR	139.106
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.15975
PM7_Total_Energy_ev	-5411.45382
PM7_Electronic_Energy_ev	-48965.12161
PM7_Dipole_Debye	3.27148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.788
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	464.14
PM7_COSMO_Volue_cubic_ang	559.94
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	7.788
PM7_Energy_Gap_ev	7.272
PM7_Global_Hardness_ev	3.636
PM7_Global_Softness_ev	0.27502750275027504
PM7_Chemical_Potential_ev	-4.152
PM7_Electronigativity_ev	4.152
PM7_Back_Donation_Energy_ev	-0.909
PM7_Electrophilicity_ev	2.3706138613861385
OPENEYE_Name	4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]-~{N}-(4-morpholinophenyl)pyridin-2-amine
SMILES	c1cc(ccc1c2c(n(c(n2)SC)C)c3ccnc(c3)Nc4ccc(cc4)N5CCOCC5)F
Canonical_SMILES	CSc1nc(c(n1C)c1ccnc(c1)Nc1ccc(cc1)N1CCOCC1)c1ccc(cc1)F
InChI	1/C26H26FN5OS/c1-31-25(24(30-26(31)34-2)18-3-5-20(27)6-4-18)19-11-12-28-23(17-19)29-21-7-9-22(10-8-21)32-13-15-33-16-14-32/h3-12,17H,13-16H2,1-2H3,(H,28,29)/f/h29H
InChI_3D	1S/C26H26FN5OS/c1-31-25(24(30-26(31)34-2)18-3-5-20(27)6-4-18)19-11-12-28-23(17-19)29-21-7-9-22(10-8-21)32-13-15-33-16-14-32/h3-12,17H,13-16H2,1-2H3,(H,28,29)
AuxInfo	1/1/N:25,26,1,2,7,8,5,6,3,4,9,11,21,22,23,24,10,12,13,16,15,14,19,17,18,20,33,27,31,28,29,30,32,34/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;s1d2;s9d10;s3d4;s5d6;s7d8;s12;s13d17;s10;;;;s21;s22;;;s11d19;s17d20;s18s20s25;s14s21s22;s15s19;s23s24;s16;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s31;/rC:-3.2166,-1.7117,0;-2.6776,-.0626,0;.8749,4.5156,0;2.6099,4.5105,0;.8719,3.5104,0;2.6069,3.5053,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4742,-1.0417,0;;1.7439,5.0105,0;1.7379,3.0001,0;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;.4999,-2.5405,0;2.6158,6.5055,0;.8808,6.5106,0;2.6188,7.5107,0;.8838,7.5158,0;1.7617,-1.2754,0;.678,-4.2634,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;1.7468,6.0105,0;1.735,2.0001,0;1.7528,8.0209,0;-5.3357,-.1065,0;1.0863,-3.3505,0;-3.1128,-2.2008,0;-2.305,.2708,0;.443,4.7675,0;3.0433,4.7598,0;.4375,3.263,0;3.04,3.2553,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7845,6.0348,0;3.1085,6.5904,0;.3886,6.5984,0;.7093,6.0409,0;3.1107,7.4214,0;2.793,7.9793,0;.7123,7.9855,0;.3913,7.4294,0;1.9168,-1.7507,0;2.2371,-1.1203,0;1.6067,-.8,0;.2216,-4.0592,0;1.1344,-4.4675,0;.4738,-4.7198,0;2.1673,1.7489,0;
Duplicates	CHEMBL5196844
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196844.sdf