CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110446_p7 (11293)

Formula C₂₀H₁₅F₃N₃O₂S

MW 418.42

InChIKey QNEDJHHKBRZHMD-ZHWPCCEVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

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 4.43

logP 5.8048

PSA 76.13

MR 103.36

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.10506

PM7_Total_Energy_ev -5374.12311

PM7_Electronic_Energy_ev -39428.45983

PM7_Dipole_Debye 7.78831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.483

PM7_LUMO_Energy_ev -5.108

PM7_COSMO_Area_square_ang 388.96

PM7_COSMO_Volue_cubic_ang 447.56

PM7_Electron_Affinity_ev 5.108

PM7_Ionization_Energy_ev 12.483

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -8.7955

PM7_Electronigativity_ev 8.7955

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 10.489602745762712

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

SMILES c1ccc2c(c1)cc(cn2)c3[nH+]c(cn3c4ccc(cc4)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES FC(c1cn(c([nH]1)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/p+1/fC20H15F3N3O2S/h25H/q+1

InChI_3D 1S/C20H15F3N3O2S/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/h2-12,25H,1H3

AuxInfo 1/1/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)/F:m/E:m/CRV:29.6/rA:44nCCCCCCCCCCCCCCCCCCCCNN+NOOFFFSHHHHHHHHHHHHHHH/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;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.3958,-2.2349,0;4.5492,-3.531,0;2.6449,-2.9032,0;3.7984,-4.1993,0;2.6039,-.5053,0;3.4848,1.0014,0;6.0692,-2.1024,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;4.3442,-2.5522,0;2.8424,-3.8888,0;6.5729,-1.2385,0;4.9911,-.8908,0;1.3483,-5.2184,0;7.5682,-1.1413,0;2.6125,1.5125,0;5.9114,-.4883,0;5.0912,-1.8874,0;1.4305,-3.8066,0;2.7602,-5.3006,0;7.6654,-2.1365,0;7.471,-.146,0;8.5635,-1.044,0;2.0954,-4.5536,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.2954,-1.7451,0;5.0241,-3.6876,0;2.1707,-2.7445,0;3.9009,-4.6886,0;2.6011,-1.0053,0;3.9191,1.2491,0;6.27,-2.5603,0;1.0159,-4.8449,0;1.6808,-5.5919,0;.9748,-5.5508,0;6.0195,-.0001,0;

Duplicates CHEMBL110446_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110446_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110446_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110446_p7.sdf

Formula	C₂₀H₁₅F₃N₃O₂S
MW	418.42
InChIKey	QNEDJHHKBRZHMD-ZHWPCCEVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
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	4.43
logP	5.8048
PSA	76.13
MR	103.36
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.10506
PM7_Total_Energy_ev	-5374.12311
PM7_Electronic_Energy_ev	-39428.45983
PM7_Dipole_Debye	7.78831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.483
PM7_LUMO_Energy_ev	-5.108
PM7_COSMO_Area_square_ang	388.96
PM7_COSMO_Volue_cubic_ang	447.56
PM7_Electron_Affinity_ev	5.108
PM7_Ionization_Energy_ev	12.483
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-8.7955
PM7_Electronigativity_ev	8.7955
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	10.489602745762712
OPENEYE_Name	3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-3-ium-2-yl]quinoline
SMILES	c1ccc2c(c1)cc(cn2)c3[nH+]c(cn3c4ccc(cc4)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	FC(c1cn(c([nH]1)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/p+1/fC20H15F3N3O2S/h25H/q+1
InChI_3D	1S/C20H15F3N3O2S/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/h2-12,25H,1H3
AuxInfo	1/1/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)/F:m/E:m/CRV:29.6/rA:44nCCCCCCCCCCCCCCCCCCCCNN+NOOFFFSHHHHHHHHHHHHHHH/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;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.3958,-2.2349,0;4.5492,-3.531,0;2.6449,-2.9032,0;3.7984,-4.1993,0;2.6039,-.5053,0;3.4848,1.0014,0;6.0692,-2.1024,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;4.3442,-2.5522,0;2.8424,-3.8888,0;6.5729,-1.2385,0;4.9911,-.8908,0;1.3483,-5.2184,0;7.5682,-1.1413,0;2.6125,1.5125,0;5.9114,-.4883,0;5.0912,-1.8874,0;1.4305,-3.8066,0;2.7602,-5.3006,0;7.6654,-2.1365,0;7.471,-.146,0;8.5635,-1.044,0;2.0954,-4.5536,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.2954,-1.7451,0;5.0241,-3.6876,0;2.1707,-2.7445,0;3.9009,-4.6886,0;2.6011,-1.0053,0;3.9191,1.2491,0;6.27,-2.5603,0;1.0159,-4.8449,0;1.6808,-5.5919,0;.9748,-5.5508,0;6.0195,-.0001,0;
Duplicates	CHEMBL110446_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110446_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110446_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110446_p7.sdf