CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110446_p0 (11292)

Formula C₂₀H₁₄F₃N₃O₂S

MW 417.41

InChIKey QNEDJHHKBRZHMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 5.5906

PSA 73.23

MR 102.397

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.59796

PM7_Total_Energy_ev -5367.3419

PM7_Electronic_Energy_ev -38966.21254

PM7_Dipole_Debye 7.88657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev -1.702

PM7_COSMO_Area_square_ang 387.83

PM7_COSMO_Volue_cubic_ang 442.38

PM7_Electron_Affinity_ev 1.702

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -5.6585

PM7_Electronigativity_ev 5.6585

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 4.046331637811197

OPENEYE_Name 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]quinoline

SMILES c1ccc2c(c1)cc(cn2)c3nc(cn3c4ccc(cc4)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES FC(c1cn(c(n1)c1cnc2c(c1)cccc2)c1ccc(cc1)S(=O)(=O)C)(F)F

InChI 1/C20H14F3N3O2S/c1-29(27,28)16-8-6-15(7-9-16)26-12-18(20(21,22)23)25-19(26)14-10-13-4-2-3-5-17(13)24-11-14/h2-12H,1H3

InChI_3D 1S/C20H14F3N3O2S/c1-29(27,28)16-8-6-15(7-9-16)26-12-18(20(21,22)23)25-19(26)14-10-13-4-2-3-5-17(13)24-11-14/h2-12H,1H3

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14,17,18,20,26,27,28,21,22,23,24,25,29/E:(6,7)(8,9)(21,22,23)(27,28)/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;d3s9;d9s10;d4s12;s5d6;s7d8;d11;s13;;s17;d10s14;s17d18;s11s15s18;;;s20;s20;s20;s16s19d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;7.0821,.7863,0;5.3881,1.1613,0;7.2994,1.7677,0;5.6055,2.1428,0;2.6039,-.5053,0;3.4848,1.0014,0;6.5729,-1.2385,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;6.1276,.4881,0;6.5622,2.4509,0;6.0692,-2.1024,0;4.9911,-.8908,0;6.9946,4.4036,0;6.4708,-3.0182,0;2.6125,1.5125,0;5.0912,-1.8874,0;5.9114,-.4883,0;7.7547,3.2111,0;5.802,3.6435,0;5.555,-3.4198,0;7.3866,-2.6166,0;6.8724,-3.934,0;6.7784,3.4273,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;7.4503,.448,0;4.9115,1.0102,0;7.7767,1.9168,0;5.2357,2.4794,0;2.6011,-1.0053,0;3.9191,1.2491,0;7.0706,-1.1899,0;7.4828,4.2955,0;6.5064,4.5117,0;7.1027,4.8918,0;

Duplicates CHEMBL110446_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110446_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110446_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110446_p0.sdf

Formula	C₂₀H₁₄F₃N₃O₂S
MW	417.41
InChIKey	QNEDJHHKBRZHMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	5.5906
PSA	73.23
MR	102.397
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.59796
PM7_Total_Energy_ev	-5367.3419
PM7_Electronic_Energy_ev	-38966.21254
PM7_Dipole_Debye	7.88657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	-1.702
PM7_COSMO_Area_square_ang	387.83
PM7_COSMO_Volue_cubic_ang	442.38
PM7_Electron_Affinity_ev	1.702
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-5.6585
PM7_Electronigativity_ev	5.6585
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	4.046331637811197
OPENEYE_Name	3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]quinoline
SMILES	c1ccc2c(c1)cc(cn2)c3nc(cn3c4ccc(cc4)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	FC(c1cn(c(n1)c1cnc2c(c1)cccc2)c1ccc(cc1)S(=O)(=O)C)(F)F
InChI	1/C20H14F3N3O2S/c1-29(27,28)16-8-6-15(7-9-16)26-12-18(20(21,22)23)25-19(26)14-10-13-4-2-3-5-17(13)24-11-14/h2-12H,1H3
InChI_3D	1S/C20H14F3N3O2S/c1-29(27,28)16-8-6-15(7-9-16)26-12-18(20(21,22)23)25-19(26)14-10-13-4-2-3-5-17(13)24-11-14/h2-12H,1H3
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14,17,18,20,26,27,28,21,22,23,24,25,29/E:(6,7)(8,9)(21,22,23)(27,28)/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;d3s9;d9s10;d4s12;s5d6;s7d8;d11;s13;;s17;d10s14;s17d18;s11s15s18;;;s20;s20;s20;s16s19d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;7.0821,.7863,0;5.3881,1.1613,0;7.2994,1.7677,0;5.6055,2.1428,0;2.6039,-.5053,0;3.4848,1.0014,0;6.5729,-1.2385,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;6.1276,.4881,0;6.5622,2.4509,0;6.0692,-2.1024,0;4.9911,-.8908,0;6.9946,4.4036,0;6.4708,-3.0182,0;2.6125,1.5125,0;5.0912,-1.8874,0;5.9114,-.4883,0;7.7547,3.2111,0;5.802,3.6435,0;5.555,-3.4198,0;7.3866,-2.6166,0;6.8724,-3.934,0;6.7784,3.4273,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;7.4503,.448,0;4.9115,1.0102,0;7.7767,1.9168,0;5.2357,2.4794,0;2.6011,-1.0053,0;3.9191,1.2491,0;7.0706,-1.1899,0;7.4828,4.2955,0;6.5064,4.5117,0;7.1027,4.8918,0;
Duplicates	CHEMBL110446_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110446_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110446_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110446_p0.sdf