CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186655_t1 (2528521)

Formula C₁₁H₅F₆NO₂

MW 297.17

InChIKey HTJGCBGOCQBXAD-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.4455

PSA 42.09

MR 56.2537

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.66206

PM7_Total_Energy_ev -4990.13618

PM7_Electronic_Energy_ev -25844.77499

PM7_Dipole_Debye 2.91566

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -1.42

PM7_COSMO_Area_square_ang 259.08

PM7_COSMO_Volue_cubic_ang 275.28

PM7_Electron_Affinity_ev 1.42

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -5.4795

PM7_Electronigativity_ev 5.4795

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 3.698105708831137

OPENEYE_Name 7-(trifluoromethoxy)-2-(trifluoromethyl)-1~{H}-quinolin-4-one

SMILES c1cc(cc2c1c(=O)cc([nH]2)C(F)(F)F)OC(F)(F)F

Canonical_SMILES O=c1cc([nH]c2c1ccc(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/h18H

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;s4s5;d4;s9;;s6s9;d8;s7s11;s10;s10;s10;s11;s11;s11;s1;s2;s3;s4;s12;/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;2.614,2.0125,0;

Duplicates CHEMBL5186655_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186655_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186655_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186655_t1.sdf

Formula	C₁₁H₅F₆NO₂
MW	297.17
InChIKey	HTJGCBGOCQBXAD-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.4455
PSA	42.09
MR	56.2537
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.66206
PM7_Total_Energy_ev	-4990.13618
PM7_Electronic_Energy_ev	-25844.77499
PM7_Dipole_Debye	2.91566
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-1.42
PM7_COSMO_Area_square_ang	259.08
PM7_COSMO_Volue_cubic_ang	275.28
PM7_Electron_Affinity_ev	1.42
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-5.4795
PM7_Electronigativity_ev	5.4795
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	3.698105708831137
OPENEYE_Name	7-(trifluoromethoxy)-2-(trifluoromethyl)-1~{H}-quinolin-4-one
SMILES	c1cc(cc2c1c(=O)cc([nH]2)C(F)(F)F)OC(F)(F)F
Canonical_SMILES	O=c1cc([nH]c2c1ccc(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/h18H
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;s4s5;d4;s9;;s6s9;d8;s7s11;s10;s10;s10;s11;s11;s11;s1;s2;s3;s4;s12;/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;2.614,2.0125,0;
Duplicates	CHEMBL5186655_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186655_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186655_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186655_t1.sdf