CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111403_t0 (12420)

Formula C₁₅H₁₁F₂N₃S

MW 303.33

InChIKey RRTXHGDCNJPJLH-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.1388

PSA 66.87

MR 78.8917

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.87727

PM7_Total_Energy_ev -3656.46852

PM7_Electronic_Energy_ev -23175.14564

PM7_Dipole_Debye 4.9637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 303.06

PM7_COSMO_Volue_cubic_ang 334.98

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 3.1423078231292516

OPENEYE_Name 2-fluoro-4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridine

SMILES c1cc(ccc1c2c([nH]c(n2)SC)c3ccnc(c3)F)F

Canonical_SMILES CSc1[nH]c(c(n1)c1ccc(cc1)F)c1ccnc(c1)F

InChI 1/C15H11F2N3S/c1-21-15-19-13(9-2-4-11(16)5-3-9)14(20-15)10-6-7-18-12(17)8-10/h2-8H,1H3,(H,19,20)/f/h20H

InChI_3D 1S/C15H11F2N3S/c1-21-15-19-13(9-2-4-11(16)5-3-9)14(20-15)10-6-7-18-12(17)8-10/h2-8H,1H3,(H,19,20)

AuxInfo 1/1/N:15,1,2,3,4,5,7,6,8,9,10,13,11,12,14,19,20,16,17,18,21/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNFFSHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;s7d13;s11d14;s12s14;s10;s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;/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;-.678,-4.2634,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;5.3357,-.1065,0;1.735,2.0001,0;-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;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;-1.2864,-1.4304,0;

Duplicates CHEMBL111403_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111403_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111403_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111403_t0.sdf

Formula	C₁₅H₁₁F₂N₃S
MW	303.33
InChIKey	RRTXHGDCNJPJLH-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.1388
PSA	66.87
MR	78.8917
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.87727
PM7_Total_Energy_ev	-3656.46852
PM7_Electronic_Energy_ev	-23175.14564
PM7_Dipole_Debye	4.9637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	303.06
PM7_COSMO_Volue_cubic_ang	334.98
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	3.1423078231292516
OPENEYE_Name	2-fluoro-4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridine
SMILES	c1cc(ccc1c2c([nH]c(n2)SC)c3ccnc(c3)F)F
Canonical_SMILES	CSc1[nH]c(c(n1)c1ccc(cc1)F)c1ccnc(c1)F
InChI	1/C15H11F2N3S/c1-21-15-19-13(9-2-4-11(16)5-3-9)14(20-15)10-6-7-18-12(17)8-10/h2-8H,1H3,(H,19,20)/f/h20H
InChI_3D	1S/C15H11F2N3S/c1-21-15-19-13(9-2-4-11(16)5-3-9)14(20-15)10-6-7-18-12(17)8-10/h2-8H,1H3,(H,19,20)
AuxInfo	1/1/N:15,1,2,3,4,5,7,6,8,9,10,13,11,12,14,19,20,16,17,18,21/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNFFSHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;s7d13;s11d14;s12s14;s10;s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;/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;-.678,-4.2634,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;5.3357,-.1065,0;1.735,2.0001,0;-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;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;-1.2864,-1.4304,0;
Duplicates	CHEMBL111403_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111403_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111403_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111403_t0.sdf