CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186655_t0 (2528520)

Formula C₁₁H₅F₆NO₂

MW 297.17

InChIKey HTJGCBGOCQBXAD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.8578

PSA 42.35

MR 55.451

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.61548

PM7_Total_Energy_ev -4989.87572

PM7_Electronic_Energy_ev -25823.97467

PM7_Dipole_Debye 4.99894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev -1.77

PM7_COSMO_Area_square_ang 260.05

PM7_COSMO_Volue_cubic_ang 275.49

PM7_Electron_Affinity_ev 1.77

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -5.769

PM7_Electronigativity_ev 5.769

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 4.1612104276069015

OPENEYE_Name 7-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol

SMILES c1cc(cc2c1c(cc(n2)C(F)(F)F)O)OC(F)(F)F

Canonical_SMILES Oc1cc(nc2c1ccc(c2)OC(F)(F)F)C(F)(F)F

InChI 1/C11H5F6NO2/c12-10(13,14)9-4-8(19)6-2-1-5(3-7(6)18-9)20-11(15,16)17/h1-4H,(H,18,19)/f/h19H

InChI_3D 1S/C11H5F6NO2/c12-10(13,14)9-4-8(19)6-2-1-5(3-7(6)18-9)20-11(15,16)17/h1-4H,(H,18,19)

AuxInfo 1/1/N:2,1,3,4,7,5,6,8,9,10,11,15,16,17,18,19,20,12,13,14/E:(12,13,14)(15,16,17)/F:m/E:m/rA:25nCCCCCCCCCCCNOOFFFFFFHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;s4;s9;;s6d9;s8;s7s11;s10;s10;s10;s11;s11;s11;s1;s2;s3;s4;s13;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;-2.3827,1.3768,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.5181,1.8794,0;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;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;3.0299,-1.7577,0;

Duplicates CHEMBL5186655_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186655_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186655_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186655_t0.sdf

Formula	C₁₁H₅F₆NO₂
MW	297.17
InChIKey	HTJGCBGOCQBXAD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.8578
PSA	42.35
MR	55.451
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.61548
PM7_Total_Energy_ev	-4989.87572
PM7_Electronic_Energy_ev	-25823.97467
PM7_Dipole_Debye	4.99894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	-1.77
PM7_COSMO_Area_square_ang	260.05
PM7_COSMO_Volue_cubic_ang	275.49
PM7_Electron_Affinity_ev	1.77
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-5.769
PM7_Electronigativity_ev	5.769
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	4.1612104276069015
OPENEYE_Name	7-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)O)OC(F)(F)F
Canonical_SMILES	Oc1cc(nc2c1ccc(c2)OC(F)(F)F)C(F)(F)F
InChI	1/C11H5F6NO2/c12-10(13,14)9-4-8(19)6-2-1-5(3-7(6)18-9)20-11(15,16)17/h1-4H,(H,18,19)/f/h19H
InChI_3D	1S/C11H5F6NO2/c12-10(13,14)9-4-8(19)6-2-1-5(3-7(6)18-9)20-11(15,16)17/h1-4H,(H,18,19)
AuxInfo	1/1/N:2,1,3,4,7,5,6,8,9,10,11,15,16,17,18,19,20,12,13,14/E:(12,13,14)(15,16,17)/F:m/E:m/rA:25nCCCCCCCCCCCNOOFFFFFFHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;s4;s9;;s6d9;s8;s7s11;s10;s10;s10;s11;s11;s11;s1;s2;s3;s4;s13;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;-2.3827,1.3768,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.5181,1.8794,0;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;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;3.0299,-1.7577,0;
Duplicates	CHEMBL5186655_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186655_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186655_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186655_t0.sdf