CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111053 (11986)

Formula C₁₈H₁₉FN₄S

MW 342.43

InChIKey CYGBQFZNIADYFY-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.5149

PSA 68.04

MR 97.9477

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.24399

PM7_Total_Energy_ev -3853.88526

PM7_Electronic_Energy_ev -29278.62619

PM7_Dipole_Debye 3.93585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.329

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 355.98

PM7_COSMO_Volue_cubic_ang 406.08

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 8.329

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.344

PM7_Electronigativity_ev 4.344

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 2.367670765370138

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

SMILES c1cc(ccc1c2c(n(c(n2)SC)C)c3ccnc(c3)NCC)F

Canonical_SMILES CCNc1nccc(c1)c1c(nc(n1C)SC)c1ccc(cc1)F

InChI 1/C18H19FN4S/c1-4-20-15-11-13(9-10-21-15)17-16(22-18(24-3)23(17)2)12-5-7-14(19)8-6-12/h5-11H,4H2,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H19FN4S/c1-4-20-15-11-13(9-10-21-15)17-16(22-18(24-3)23(17)2)12-5-7-14(19)8-6-12/h5-11H,4H2,1-3H3,(H,20,21)

AuxInfo 1/1/N:15,16,17,18,1,2,3,4,5,7,6,8,9,10,13,11,12,14,23,22,19,20,21,24/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;;;s15;s7d13;s11d14;s12s14s16;s13s18;s10;s14s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;/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;3.3886,3.3703,0;1.7617,-1.2754,0;.678,-4.2634,0;2.3886,3.3732,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;2.3856,2.3732,0;-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;3.39,3.8703,0;3.3871,2.8703,0;3.8886,3.3688,0;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;1.8886,3.3747,0;2.39,3.8732,0;2.8179,2.1219,0;

Duplicates CHEMBL111053

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111053.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111053.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111053.sdf

Formula	C₁₈H₁₉FN₄S
MW	342.43
InChIKey	CYGBQFZNIADYFY-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.5149
PSA	68.04
MR	97.9477
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.24399
PM7_Total_Energy_ev	-3853.88526
PM7_Electronic_Energy_ev	-29278.62619
PM7_Dipole_Debye	3.93585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.329
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	355.98
PM7_COSMO_Volue_cubic_ang	406.08
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	8.329
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.344
PM7_Electronigativity_ev	4.344
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	2.367670765370138
OPENEYE_Name	~{N}-ethyl-4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-amine
SMILES	c1cc(ccc1c2c(n(c(n2)SC)C)c3ccnc(c3)NCC)F
Canonical_SMILES	CCNc1nccc(c1)c1c(nc(n1C)SC)c1ccc(cc1)F
InChI	1/C18H19FN4S/c1-4-20-15-11-13(9-10-21-15)17-16(22-18(24-3)23(17)2)12-5-7-14(19)8-6-12/h5-11H,4H2,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H19FN4S/c1-4-20-15-11-13(9-10-21-15)17-16(22-18(24-3)23(17)2)12-5-7-14(19)8-6-12/h5-11H,4H2,1-3H3,(H,20,21)
AuxInfo	1/1/N:15,16,17,18,1,2,3,4,5,7,6,8,9,10,13,11,12,14,23,22,19,20,21,24/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;;;s15;s7d13;s11d14;s12s14s16;s13s18;s10;s14s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;/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;3.3886,3.3703,0;1.7617,-1.2754,0;.678,-4.2634,0;2.3886,3.3732,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;2.3856,2.3732,0;-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;3.39,3.8703,0;3.3871,2.8703,0;3.8886,3.3688,0;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;1.8886,3.3747,0;2.39,3.8732,0;2.8179,2.1219,0;
Duplicates	CHEMBL111053
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111053.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111053.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111053.sdf