CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109352 (10037)

Formula C₁₆H₁₄FN₃S

MW 299.37

InChIKey JKQVSWUXZILLKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.0101

PSA 56.01

MR 83.835

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.23062

PM7_Total_Energy_ev -3354.20331

PM7_Electronic_Energy_ev -23130.05239

PM7_Dipole_Debye 4.36354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 308.56

PM7_COSMO_Volue_cubic_ang 347.11

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 2.681958429561201

OPENEYE_Name 4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridine

SMILES c1cc(ccc1c2c(n(c(n2)SC)C)c3ccncc3)F

Canonical_SMILES CSc1nc(c(n1C)c1ccncc1)c1ccc(cc1)F

InChI 1/C16H14FN3S/c1-20-15(12-7-9-18-10-8-12)14(19-16(20)21-2)11-3-5-13(17)6-4-11/h3-10H,1-2H3

InChI_3D 1S/C16H14FN3S/c1-20-15(12-7-9-18-10-8-12)14(19-16(20)21-2)11-3-5-13(17)6-4-11/h3-10H,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,20,17,18,19,21/E:(3,4)(5,6)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCCNNNFSHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s9;s10d12;;;;s7d8;s12d14;s13s14s15;s11;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/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;.8675,1.5027,0;-2.4742,-1.0417,0;;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;.4999,-2.5405,0;1.7617,-1.2754,0;.678,-4.2634,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;-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;1.3012,1.7514,0;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;

Duplicates CHEMBL109352

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109352.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109352.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109352.sdf

Formula	C₁₆H₁₄FN₃S
MW	299.37
InChIKey	JKQVSWUXZILLKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.0101
PSA	56.01
MR	83.835
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.23062
PM7_Total_Energy_ev	-3354.20331
PM7_Electronic_Energy_ev	-23130.05239
PM7_Dipole_Debye	4.36354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	308.56
PM7_COSMO_Volue_cubic_ang	347.11
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	2.681958429561201
OPENEYE_Name	4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridine
SMILES	c1cc(ccc1c2c(n(c(n2)SC)C)c3ccncc3)F
Canonical_SMILES	CSc1nc(c(n1C)c1ccncc1)c1ccc(cc1)F
InChI	1/C16H14FN3S/c1-20-15(12-7-9-18-10-8-12)14(19-16(20)21-2)11-3-5-13(17)6-4-11/h3-10H,1-2H3
InChI_3D	1S/C16H14FN3S/c1-20-15(12-7-9-18-10-8-12)14(19-16(20)21-2)11-3-5-13(17)6-4-11/h3-10H,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,20,17,18,19,21/E:(3,4)(5,6)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCCNNNFSHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s9;s10d12;;;;s7d8;s12d14;s13s14s15;s11;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/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;.8675,1.5027,0;-2.4742,-1.0417,0;;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;.4999,-2.5405,0;1.7617,-1.2754,0;.678,-4.2634,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;-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;1.3012,1.7514,0;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;
Duplicates	CHEMBL109352
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109352.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109352.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109352.sdf