CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184016 (98751)

Formula C₁₀H₅F₄NO

MW 231.16

InChIKey UQFKMXKVHWMPPC-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.686

PSA 32.86

MR 49.5287

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.0195

PM7_Total_Energy_ev -3639.92419

PM7_Electronic_Energy_ev -17654.0442

PM7_Dipole_Debye 3.32012

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 216.49

PM7_COSMO_Volue_cubic_ang 226.71

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -5.345

PM7_Electronigativity_ev 5.345

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 3.55424545906942

OPENEYE_Name 8-fluoro-2-(trifluoromethyl)-1~{H}-quinolin-4-one

SMILES c1cc2c(c(c1)F)[nH]c(cc2=O)C(F)(F)F

Canonical_SMILES Fc1cccc2c1[nH]c(cc2=O)C(F)(F)F

InChI 1/C10H5F4NO/c11-6-3-1-2-5-7(16)4-8(10(12,13)14)15-9(5)6/h1-4H,(H,15,16)/f/h15H

InChI_3D 1S/C10H5F4NO/c11-6-3-1-2-5-7(16)4-8(10(12,13)14)15-9(5)6/h1-4H,(H,15,16)

AuxInfo 1/1/N:1,2,3,7,4,6,8,9,5,10,13,14,15,16,11,12/E:(12,13,14)/F:m/E:m/rA:21nCCCCCCCCCCNOFFFFHHHHH/rB:d1;s1;s2;d4;d3s5;;s4s7;d7;s9;s5s9;d8;s6;s10;s10;s10;s1;s2;s3;s7;s11;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8707,2.5185,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.614,2.0125,0;

Duplicates ChEBI184016

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184016.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184016.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184016.sdf

Formula	C₁₀H₅F₄NO
MW	231.16
InChIKey	UQFKMXKVHWMPPC-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.686
PSA	32.86
MR	49.5287
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.0195
PM7_Total_Energy_ev	-3639.92419
PM7_Electronic_Energy_ev	-17654.0442
PM7_Dipole_Debye	3.32012
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	216.49
PM7_COSMO_Volue_cubic_ang	226.71
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-5.345
PM7_Electronigativity_ev	5.345
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	3.55424545906942
OPENEYE_Name	8-fluoro-2-(trifluoromethyl)-1~{H}-quinolin-4-one
SMILES	c1cc2c(c(c1)F)[nH]c(cc2=O)C(F)(F)F
Canonical_SMILES	Fc1cccc2c1[nH]c(cc2=O)C(F)(F)F
InChI	1/C10H5F4NO/c11-6-3-1-2-5-7(16)4-8(10(12,13)14)15-9(5)6/h1-4H,(H,15,16)/f/h15H
InChI_3D	1S/C10H5F4NO/c11-6-3-1-2-5-7(16)4-8(10(12,13)14)15-9(5)6/h1-4H,(H,15,16)
AuxInfo	1/1/N:1,2,3,7,4,6,8,9,5,10,13,14,15,16,11,12/E:(12,13,14)/F:m/E:m/rA:21nCCCCCCCCCCNOFFFFHHHHH/rB:d1;s1;s2;d4;d3s5;;s4s7;d7;s9;s5s9;d8;s6;s10;s10;s10;s1;s2;s3;s7;s11;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8707,2.5185,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.614,2.0125,0;
Duplicates	ChEBI184016
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184016.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184016.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184016.sdf