CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106192_p7 (6505)

Formula C₂₀H₁₅F₃N₃O₂S

MW 418.42

InChIKey KIKYCSWMKGQRDZ-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 4.21

logP 5.8048

PSA 76.13

MR 103.36

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.43247

PM7_Total_Energy_ev -5374.16765

PM7_Electronic_Energy_ev -39837.27495

PM7_Dipole_Debye 9.31437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.592

PM7_LUMO_Energy_ev -5.122

PM7_COSMO_Area_square_ang 386.27

PM7_COSMO_Volue_cubic_ang 442.39

PM7_Electron_Affinity_ev 5.122

PM7_Ionization_Energy_ev 12.592

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -8.857

PM7_Electronigativity_ev 8.857

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 10.501532663989291

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

SMILES c1ccc2c(c1)ccnc2c3[nH+]c(cn3c4ccc(cc4)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES FC(c1cn(c([nH]1)c1nccc2c1cccc2)c1ccc(cc1)S(=O)(=O)C)(F)F

InChI 1/C20H14F3N3O2S/c1-29(27,28)15-8-6-14(7-9-15)26-12-17(20(21,22)23)25-19(26)18-16-5-3-2-4-13(16)10-11-24-18/h2-12H,1H3/p+1/fC20H15F3N3O2S/h25H/q+1

InChI_3D 1S/C20H15F3N3O2S/c1-29(27,28)15-8-6-14(7-9-15)26-12-17(20(21,22)23)25-19(26)18-16-5-3-2-4-13(16)10-11-24-18/h2-12,25H,1H3

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,17,16,18,20,26,27,28,21,22,23,24,25,29/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;;d9;;d3s9;d4s12;s5d6;s7d8;s13;d11;s16;;s17;s10d16;s17d18;s11s14s18;;;s20;s20;s20;s15s19d24d25;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;4.5812,2.5583,0;5.1225,4.2067,0;5.5363,2.2447,0;6.0775,3.8931,0;2.6039,-.5053,0;3.4805,-.0073,0;3.1237,4.8033,0;1.7371,0,0;1.7414,1.0089,0;4.3792,3.5377,0;6.2893,2.9105,0;2.6125,1.5125,0;2.1237,4.8049,0;2.6176,3.2625,0;7.5513,3.5487,0;1.5396,5.6167,0;3.4848,1.0014,0;1.8073,3.856,0;3.4291,3.8497,0;8.1894,2.2866,0;6.9274,1.6485,0;2.3513,6.2007,0;.7279,5.0326,0;.9556,6.4284,0;7.2393,2.5986,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.2081,2.2254,0;5.0193,4.6959,0;5.6373,1.755,0;6.4491,4.2276,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.4187,5.207,0;7.0763,3.7046,0;8.0264,3.3927,0;7.7073,4.0237,0;1.3309,3.7043,0;

Duplicates CHEMBL106192_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106192_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106192_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106192_p7.sdf

Formula	C₂₀H₁₅F₃N₃O₂S
MW	418.42
InChIKey	KIKYCSWMKGQRDZ-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	4.21
logP	5.8048
PSA	76.13
MR	103.36
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.43247
PM7_Total_Energy_ev	-5374.16765
PM7_Electronic_Energy_ev	-39837.27495
PM7_Dipole_Debye	9.31437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.592
PM7_LUMO_Energy_ev	-5.122
PM7_COSMO_Area_square_ang	386.27
PM7_COSMO_Volue_cubic_ang	442.39
PM7_Electron_Affinity_ev	5.122
PM7_Ionization_Energy_ev	12.592
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-8.857
PM7_Electronigativity_ev	8.857
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	10.501532663989291
OPENEYE_Name	1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-3-ium-2-yl]isoquinoline
SMILES	c1ccc2c(c1)ccnc2c3[nH+]c(cn3c4ccc(cc4)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	FC(c1cn(c([nH]1)c1nccc2c1cccc2)c1ccc(cc1)S(=O)(=O)C)(F)F
InChI	1/C20H14F3N3O2S/c1-29(27,28)15-8-6-14(7-9-15)26-12-17(20(21,22)23)25-19(26)18-16-5-3-2-4-13(16)10-11-24-18/h2-12H,1H3/p+1/fC20H15F3N3O2S/h25H/q+1
InChI_3D	1S/C20H15F3N3O2S/c1-29(27,28)15-8-6-14(7-9-15)26-12-17(20(21,22)23)25-19(26)18-16-5-3-2-4-13(16)10-11-24-18/h2-12,25H,1H3
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,17,16,18,20,26,27,28,21,22,23,24,25,29/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;;d9;;d3s9;d4s12;s5d6;s7d8;s13;d11;s16;;s17;s10d16;s17d18;s11s14s18;;;s20;s20;s20;s15s19d24d25;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;4.5812,2.5583,0;5.1225,4.2067,0;5.5363,2.2447,0;6.0775,3.8931,0;2.6039,-.5053,0;3.4805,-.0073,0;3.1237,4.8033,0;1.7371,0,0;1.7414,1.0089,0;4.3792,3.5377,0;6.2893,2.9105,0;2.6125,1.5125,0;2.1237,4.8049,0;2.6176,3.2625,0;7.5513,3.5487,0;1.5396,5.6167,0;3.4848,1.0014,0;1.8073,3.856,0;3.4291,3.8497,0;8.1894,2.2866,0;6.9274,1.6485,0;2.3513,6.2007,0;.7279,5.0326,0;.9556,6.4284,0;7.2393,2.5986,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.2081,2.2254,0;5.0193,4.6959,0;5.6373,1.755,0;6.4491,4.2276,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.4187,5.207,0;7.0763,3.7046,0;8.0264,3.3927,0;7.7073,4.0237,0;1.3309,3.7043,0;
Duplicates	CHEMBL106192_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106192_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106192_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106192_p7.sdf