CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109028_t0 (9674)

Formula C₂₂H₁₉FN₄S

MW 390.48

InChIKey AGENJCIJABIKKO-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 5.6848

PSA 78.9

MR 112.726

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.1848

PM7_Total_Energy_ev -4344.72944

PM7_Electronic_Energy_ev -34309.26337

PM7_Dipole_Debye 2.74578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 405.75

PM7_COSMO_Volue_cubic_ang 459.14

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.505

PM7_Electronigativity_ev 4.505

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 2.560563335856674

OPENEYE_Name ~{N}-benzyl-4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-amine

SMILES c1ccc(cc1)CNc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F

Canonical_SMILES CSc1nc(c([nH]1)c1ccnc(c1)NCc1ccccc1)c1ccc(cc1)F

InChI 1/C22H19FN4S/c1-28-22-26-20(16-7-9-18(23)10-8-16)21(27-22)17-11-12-24-19(13-17)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,25)(H,26,27)/f/h25,27H

InChI_3D 1S/C22H19FN4S/c1-28-22-26-20(16-7-9-18(23)10-8-16)21(27-22)17-11-12-24-19(13-17)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,25)(H,26,27)

AuxInfo 1/1/N:21,1,2,3,6,7,4,5,8,9,10,12,11,22,15,13,14,16,19,17,18,20,27,23,26,24,25,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;;s15;s12d19;s17d20;s18s20;s19s22;s16;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s25;s26;/rC:1.7468,6.0105,0;2.6129,5.5105,0;.8779,5.5156,0;3.2166,-1.7117,0;2.6776,-.0626,0;2.6099,4.5053,0;.8749,4.5104,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;1.7409,4.0001,0;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;-.678,-4.2634,0;1.7379,3.0001,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;1.735,2.0001,0;5.3357,-.1065,0;-1.0863,-3.3505,0;1.7483,6.5105,0;3.0462,5.7598,0;.446,5.7675,0;3.1128,-2.2008,0;2.305,.2708,0;3.0429,4.2553,0;.4404,4.263,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;2.2379,2.9987,0;1.2379,3.0016,0;-1.2864,-1.4304,0;2.1673,1.7489,0;

Duplicates CHEMBL109028_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109028_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109028_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109028_t0.sdf

Formula	C₂₂H₁₉FN₄S
MW	390.48
InChIKey	AGENJCIJABIKKO-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	5.6848
PSA	78.9
MR	112.726
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.1848
PM7_Total_Energy_ev	-4344.72944
PM7_Electronic_Energy_ev	-34309.26337
PM7_Dipole_Debye	2.74578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	405.75
PM7_COSMO_Volue_cubic_ang	459.14
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.505
PM7_Electronigativity_ev	4.505
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	2.560563335856674
OPENEYE_Name	~{N}-benzyl-4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-amine
SMILES	c1ccc(cc1)CNc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F
Canonical_SMILES	CSc1nc(c([nH]1)c1ccnc(c1)NCc1ccccc1)c1ccc(cc1)F
InChI	1/C22H19FN4S/c1-28-22-26-20(16-7-9-18(23)10-8-16)21(27-22)17-11-12-24-19(13-17)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,25)(H,26,27)/f/h25,27H
InChI_3D	1S/C22H19FN4S/c1-28-22-26-20(16-7-9-18(23)10-8-16)21(27-22)17-11-12-24-19(13-17)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,25)(H,26,27)
AuxInfo	1/1/N:21,1,2,3,6,7,4,5,8,9,10,12,11,22,15,13,14,16,19,17,18,20,27,23,26,24,25,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;;s15;s12d19;s17d20;s18s20;s19s22;s16;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s25;s26;/rC:1.7468,6.0105,0;2.6129,5.5105,0;.8779,5.5156,0;3.2166,-1.7117,0;2.6776,-.0626,0;2.6099,4.5053,0;.8749,4.5104,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;1.7409,4.0001,0;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;-.678,-4.2634,0;1.7379,3.0001,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;1.735,2.0001,0;5.3357,-.1065,0;-1.0863,-3.3505,0;1.7483,6.5105,0;3.0462,5.7598,0;.446,5.7675,0;3.1128,-2.2008,0;2.305,.2708,0;3.0429,4.2553,0;.4404,4.263,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;2.2379,2.9987,0;1.2379,3.0016,0;-1.2864,-1.4304,0;2.1673,1.7489,0;
Duplicates	CHEMBL109028_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109028_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109028_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109028_t0.sdf