CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194755 (107937)

Formula C₁₀H₇F₂NO

MW 195.17

InChIKey GFYSQYURFCGHAG-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

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 1.68

logP 2.1147

PSA 32.86

MR 49.4507

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.76688

PM7_Total_Energy_ev -2735.43649

PM7_Electronic_Energy_ev -13450.65827

PM7_Dipole_Debye 5.71153

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 203.38

PM7_COSMO_Volue_cubic_ang 209.09

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 3.2330897282677067

OPENEYE_Name 6,8-difluoro-2-methyl-1~{H}-quinolin-4-one

SMILES c1c2c(c(cc1F)F)[nH]c(cc2=O)C

Canonical_SMILES Fc1cc(F)c2c(c1)c(=O)cc([nH]2)C

InChI 1/C10H7F2NO/c1-5-2-9(14)7-3-6(11)4-8(12)10(7)13-5/h2-4H,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H7F2NO/c1-5-2-9(14)7-3-6(11)4-8(12)10(7)13-5/h2-4H,1H3,(H,13,14)

AuxInfo 1/1/N:10,7,1,2,9,5,3,6,8,4,13,14,11,12/F:m/rA:21nCCCCCCCCCCNOFFHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s3s7;d7;s9;s4s9;d8;s5;s6;s1;s2;s7;s10;s10;s10;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;-.8653,-.5013,0;.8707,2.5185,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;2.614,2.0125,0;

Duplicates ChEBI194755

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194755.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194755.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194755.sdf

Formula	C₁₀H₇F₂NO
MW	195.17
InChIKey	GFYSQYURFCGHAG-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
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	1.68
logP	2.1147
PSA	32.86
MR	49.4507
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.76688
PM7_Total_Energy_ev	-2735.43649
PM7_Electronic_Energy_ev	-13450.65827
PM7_Dipole_Debye	5.71153
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	203.38
PM7_COSMO_Volue_cubic_ang	209.09
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	3.2330897282677067
OPENEYE_Name	6,8-difluoro-2-methyl-1~{H}-quinolin-4-one
SMILES	c1c2c(c(cc1F)F)[nH]c(cc2=O)C
Canonical_SMILES	Fc1cc(F)c2c(c1)c(=O)cc([nH]2)C
InChI	1/C10H7F2NO/c1-5-2-9(14)7-3-6(11)4-8(12)10(7)13-5/h2-4H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H7F2NO/c1-5-2-9(14)7-3-6(11)4-8(12)10(7)13-5/h2-4H,1H3,(H,13,14)
AuxInfo	1/1/N:10,7,1,2,9,5,3,6,8,4,13,14,11,12/F:m/rA:21nCCCCCCCCCCNOFFHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s3s7;d7;s9;s4s9;d8;s5;s6;s1;s2;s7;s10;s10;s10;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;-.8653,-.5013,0;.8707,2.5185,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;2.614,2.0125,0;
Duplicates	ChEBI194755
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194755.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194755.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194755.sdf