CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189576 (2531669)

Formula C₁₈H₉F₉N₂O₂

MW 456.28

InChIKey KDVUYEXJAQSMAV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.57

logP 6.8674

PSA 43.38

MR 89.6547

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.36854

PM7_Total_Energy_ev -7487.05338

PM7_Electronic_Energy_ev -49125.59641

PM7_Dipole_Debye 7.12599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -1.878

PM7_COSMO_Area_square_ang 383.54

PM7_COSMO_Volue_cubic_ang 434.6

PM7_Electron_Affinity_ev 1.878

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -5.517

PM7_Electronigativity_ev 5.517

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 4.182095218466611

OPENEYE_Name 7-(trifluoromethoxy)-~{N}-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)quinolin-4-amine

SMILES c1cc(cc(c1)OC(F)(F)F)Nc2cc(nc3c2ccc(c3)OC(F)(F)F)C(F)(F)F

Canonical_SMILES FC(Oc1cccc(c1)Nc1cc(nc2c1ccc(c2)OC(F)(F)F)C(F)(F)F)(F)F

InChI 1/C18H9F9N2O2/c19-16(20,21)15-8-14(28-9-2-1-3-10(6-9)30-17(22,23)24)12-5-4-11(7-13(12)29-15)31-18(25,26)27/h1-8H,(H,28,29)/f/h28H

InChI_3D 1S/C18H9F9N2O2/c19-16(20,21)15-8-14(28-9-2-1-3-10(6-9)30-17(22,23)24)12-5-4-11(7-13(12)29-15)31-18(25,26)27/h1-8H,(H,28,29)

AuxInfo 1/1/N:1,3,4,5,2,7,6,8,11,14,13,9,10,12,15,16,18,17,23,24,25,29,30,31,26,27,28,20,19,22,21/E:(19,20,21)(22,23,24)(25,26,27)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNOOFFFFFFFFFHHHHHHHHH/rB:;d1;s1;d2;;;;s2;s6d9;s3d7;d8s9;s5d6;d4s7;s8;s15;;;s10d15;s11s12;s13s17;s14s18;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;/rC:4.9659,-3.8973,0;.8707,-.4993,0;4.1048,-3.3887,0;5.8399,-3.4009,0;;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;0,1.0089,0;5.8529,-2.3958,0;3.4848,1.0014,0;4.3535,1.4968,0;-2.3827,1.3768,0;8.2371,-2.0375,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.5181,1.8794,0;7.3746,-1.5315,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-1.8801,.5123,0;-2.8852,2.2414,0;-3.2472,.8743,0;7.731,-2.9,0;8.7431,-1.1751,0;9.0996,-2.5436,0;4.9616,-4.3973,0;.8712,-.9993,0;3.6701,-3.6357,0;6.2704,-3.6552,0;-.4326,-.2506,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;2.1639,-1.7529,0;

Duplicates CHEMBL5189576

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189576.sdf

Formula	C₁₈H₉F₉N₂O₂
MW	456.28
InChIKey	KDVUYEXJAQSMAV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.57
logP	6.8674
PSA	43.38
MR	89.6547
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.36854
PM7_Total_Energy_ev	-7487.05338
PM7_Electronic_Energy_ev	-49125.59641
PM7_Dipole_Debye	7.12599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-1.878
PM7_COSMO_Area_square_ang	383.54
PM7_COSMO_Volue_cubic_ang	434.6
PM7_Electron_Affinity_ev	1.878
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-5.517
PM7_Electronigativity_ev	5.517
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	4.182095218466611
OPENEYE_Name	7-(trifluoromethoxy)-~{N}-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)quinolin-4-amine
SMILES	c1cc(cc(c1)OC(F)(F)F)Nc2cc(nc3c2ccc(c3)OC(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(Oc1cccc(c1)Nc1cc(nc2c1ccc(c2)OC(F)(F)F)C(F)(F)F)(F)F
InChI	1/C18H9F9N2O2/c19-16(20,21)15-8-14(28-9-2-1-3-10(6-9)30-17(22,23)24)12-5-4-11(7-13(12)29-15)31-18(25,26)27/h1-8H,(H,28,29)/f/h28H
InChI_3D	1S/C18H9F9N2O2/c19-16(20,21)15-8-14(28-9-2-1-3-10(6-9)30-17(22,23)24)12-5-4-11(7-13(12)29-15)31-18(25,26)27/h1-8H,(H,28,29)
AuxInfo	1/1/N:1,3,4,5,2,7,6,8,11,14,13,9,10,12,15,16,18,17,23,24,25,29,30,31,26,27,28,20,19,22,21/E:(19,20,21)(22,23,24)(25,26,27)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNOOFFFFFFFFFHHHHHHHHH/rB:;d1;s1;d2;;;;s2;s6d9;s3d7;d8s9;s5d6;d4s7;s8;s15;;;s10d15;s11s12;s13s17;s14s18;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;/rC:4.9659,-3.8973,0;.8707,-.4993,0;4.1048,-3.3887,0;5.8399,-3.4009,0;;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;0,1.0089,0;5.8529,-2.3958,0;3.4848,1.0014,0;4.3535,1.4968,0;-2.3827,1.3768,0;8.2371,-2.0375,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.5181,1.8794,0;7.3746,-1.5315,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-1.8801,.5123,0;-2.8852,2.2414,0;-3.2472,.8743,0;7.731,-2.9,0;8.7431,-1.1751,0;9.0996,-2.5436,0;4.9616,-4.3973,0;.8712,-.9993,0;3.6701,-3.6357,0;6.2704,-3.6552,0;-.4326,-.2506,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5189576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189576.sdf