CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111067 (12003)

Formula C₂₀H₂₁FN₄OS

MW 384.47

InChIKey UYBDXIMPPOMYJD-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.9145

PSA 85.11

MR 107.762

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.86965

PM7_Total_Energy_ev -4422.21638

PM7_Electronic_Energy_ev -35213.45776

PM7_Dipole_Debye 6.45798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 395.83

PM7_COSMO_Volue_cubic_ang 451.42

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 2.593540076335878

OPENEYE_Name ~{N}-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-propyl-imidazol-4-yl]-2-pyridyl]acetamide

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

Canonical_SMILES CCCn1c(SC)nc(c1c1ccnc(c1)NC(=O)C)c1ccc(cc1)F

InChI 1/C20H21FN4OS/c1-4-11-25-19(15-9-10-22-17(12-15)23-13(2)26)18(24-20(25)27-3)14-5-7-16(21)8-6-14/h5-10,12H,4,11H2,1-3H3,(H,22,23,26)/f/h23H

InChI_3D 1S/C20H21FN4OS/c1-4-11-25-19(15-9-10-22-17(12-15)23-13(2)26)18(24-20(25)27-3)14-5-7-16(21)8-6-14/h5-10,12H,4,11H2,1-3H3,(H,22,23,26)

AuxInfo 1/1/N:17,16,18,19,1,2,3,4,5,7,20,6,15,8,9,10,13,11,12,14,26,21,24,22,23,25,27/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;s15;;;s17;s19;s7d13;s11d14;s12s14s20;s13s15;d15;s10;s14s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:3.2166,-1.7117,0;2.6776,-.0626,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;1.7379,3.0001,0;2.6054,3.4976,0;-3.6631,-.6552,0;-.678,-4.2634,0;-2.7124,-.9653,0;-1.7617,-1.2754,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;1.735,2.0001,0;.8734,3.5027,0;5.3357,-.1065,0;-1.0863,-3.3505,0;3.1128,-2.2008,0;2.305,.2708,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-3.5081,-.1798,0;-3.8182,-1.1305,0;-4.1385,-.5001,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;-2.8675,-1.4406,0;-2.5574,-.4899,0;-1.9168,-1.7507,0;-1.6067,-.8,0;2.1673,1.7489,0;

Duplicates CHEMBL111067

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111067.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111067.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111067.sdf

Formula	C₂₀H₂₁FN₄OS
MW	384.47
InChIKey	UYBDXIMPPOMYJD-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.9145
PSA	85.11
MR	107.762
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.86965
PM7_Total_Energy_ev	-4422.21638
PM7_Electronic_Energy_ev	-35213.45776
PM7_Dipole_Debye	6.45798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	395.83
PM7_COSMO_Volue_cubic_ang	451.42
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	2.593540076335878
OPENEYE_Name	~{N}-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-propyl-imidazol-4-yl]-2-pyridyl]acetamide
SMILES	c1cc(ccc1c2c(n(c(n2)SC)CCC)c3ccnc(c3)NC(=O)C)F
Canonical_SMILES	CCCn1c(SC)nc(c1c1ccnc(c1)NC(=O)C)c1ccc(cc1)F
InChI	1/C20H21FN4OS/c1-4-11-25-19(15-9-10-22-17(12-15)23-13(2)26)18(24-20(25)27-3)14-5-7-16(21)8-6-14/h5-10,12H,4,11H2,1-3H3,(H,22,23,26)/f/h23H
InChI_3D	1S/C20H21FN4OS/c1-4-11-25-19(15-9-10-22-17(12-15)23-13(2)26)18(24-20(25)27-3)14-5-7-16(21)8-6-14/h5-10,12H,4,11H2,1-3H3,(H,22,23,26)
AuxInfo	1/1/N:17,16,18,19,1,2,3,4,5,7,20,6,15,8,9,10,13,11,12,14,26,21,24,22,23,25,27/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;s15;;;s17;s19;s7d13;s11d14;s12s14s20;s13s15;d15;s10;s14s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:3.2166,-1.7117,0;2.6776,-.0626,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;1.7379,3.0001,0;2.6054,3.4976,0;-3.6631,-.6552,0;-.678,-4.2634,0;-2.7124,-.9653,0;-1.7617,-1.2754,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;1.735,2.0001,0;.8734,3.5027,0;5.3357,-.1065,0;-1.0863,-3.3505,0;3.1128,-2.2008,0;2.305,.2708,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-3.5081,-.1798,0;-3.8182,-1.1305,0;-4.1385,-.5001,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;-2.8675,-1.4406,0;-2.5574,-.4899,0;-1.9168,-1.7507,0;-1.6067,-.8,0;2.1673,1.7489,0;
Duplicates	CHEMBL111067
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111067.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111067.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111067.sdf