CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194805 (107989)

Formula C₁₀H₈FNO

MW 177.18

InChIKey BKXCHVFCJZJATJ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

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 1.55

logP 1.9756

PSA 32.86

MR 49.4927

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.47015

PM7_Total_Energy_ev -2283.38326

PM7_Electronic_Energy_ev -11497.62904

PM7_Dipole_Debye 7.16367

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 197.17

PM7_COSMO_Volue_cubic_ang 200.54

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 2.9313983176645224

OPENEYE_Name 6-fluoro-2-methyl-1~{H}-quinolin-4-one

SMILES c1cc(cc2c1[nH]c(cc2=O)C)F

Canonical_SMILES Fc1ccc2c(c1)c(=O)cc([nH]2)C

InChI 1/C10H8FNO/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6/h2-5H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H8FNO/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6/h2-5H,1H3,(H,12,13)

AuxInfo 1/1/N:10,2,1,7,3,9,6,4,5,8,13,11,12/F:m/rA:21nCCCCCCCCCCNOFHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;d7;s9;s5s9;d8;s6;s1;s2;s3;s7;s10;s10;s10;s11;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;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;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;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 ChEBI194805

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194805.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194805.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194805.sdf

Formula	C₁₀H₈FNO
MW	177.18
InChIKey	BKXCHVFCJZJATJ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
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	1.55
logP	1.9756
PSA	32.86
MR	49.4927
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.47015
PM7_Total_Energy_ev	-2283.38326
PM7_Electronic_Energy_ev	-11497.62904
PM7_Dipole_Debye	7.16367
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	197.17
PM7_COSMO_Volue_cubic_ang	200.54
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	2.9313983176645224
OPENEYE_Name	6-fluoro-2-methyl-1~{H}-quinolin-4-one
SMILES	c1cc(cc2c1[nH]c(cc2=O)C)F
Canonical_SMILES	Fc1ccc2c(c1)c(=O)cc([nH]2)C
InChI	1/C10H8FNO/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6/h2-5H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H8FNO/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6/h2-5H,1H3,(H,12,13)
AuxInfo	1/1/N:10,2,1,7,3,9,6,4,5,8,13,11,12/F:m/rA:21nCCCCCCCCCCNOFHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;d7;s9;s5s9;d8;s6;s1;s2;s3;s7;s10;s10;s10;s11;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;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;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;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	ChEBI194805
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194805.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194805.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194805.sdf