CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194954 (2537614)

Formula C₁₂H₁₀FNO₃

MW 235.22

InChIKey UTFHTYIOTDUYKY-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.8439

PSA 59.16

MR 60.6132

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.60017

PM7_Total_Energy_ev -3146.36829

PM7_Electronic_Energy_ev -17926.605

PM7_Dipole_Debye 5.38645

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 249.17

PM7_COSMO_Volue_cubic_ang 257.89

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -5.1205

PM7_Electronigativity_ev 5.1205

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 3.3277725916994543

OPENEYE_Name ethyl 8-fluoro-4-oxo-1~{H}-quinoline-2-carboxylate

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

Canonical_SMILES CCOC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2

InChI 1/C12H10FNO3/c1-2-17-12(16)9-6-10(15)7-4-3-5-8(13)11(7)14-9/h3-6H,2H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H10FNO3/c1-2-17-12(16)9-6-10(15)7-4-3-5-8(13)11(7)14-9/h3-6H,2H2,1H3,(H,14,15)

AuxInfo 1/1/N:11,12,1,2,3,7,4,6,9,8,5,10,17,13,14,15,16/F:m/rA:27nCCCCCCCCCCCCNOOOFHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4s7;d7;s9;;s11;s5s9;d8;d10;s10s12;s6;s1;s2;s3;s7;s11;s11;s11;s12;s12;s13;/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;6.0962,3.4875,0;5.2275,2.9921,0;2.6125,1.5125,0;2.5983,-1.5053,0;5.2168,.9922,0;4.3588,2.4968,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;5.8485,3.9218,0;6.3439,3.0532,0;6.5305,3.7352,0;5.4752,2.5578,0;4.9798,3.4265,0;2.614,2.0125,0;

Duplicates CHEMBL5194954

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194954.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194954.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194954.sdf

Formula	C₁₂H₁₀FNO₃
MW	235.22
InChIKey	UTFHTYIOTDUYKY-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.8439
PSA	59.16
MR	60.6132
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.60017
PM7_Total_Energy_ev	-3146.36829
PM7_Electronic_Energy_ev	-17926.605
PM7_Dipole_Debye	5.38645
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	249.17
PM7_COSMO_Volue_cubic_ang	257.89
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-5.1205
PM7_Electronigativity_ev	5.1205
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	3.3277725916994543
OPENEYE_Name	ethyl 8-fluoro-4-oxo-1~{H}-quinoline-2-carboxylate
SMILES	c1cc2c(c(c1)F)[nH]c(cc2=O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
InChI	1/C12H10FNO3/c1-2-17-12(16)9-6-10(15)7-4-3-5-8(13)11(7)14-9/h3-6H,2H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H10FNO3/c1-2-17-12(16)9-6-10(15)7-4-3-5-8(13)11(7)14-9/h3-6H,2H2,1H3,(H,14,15)
AuxInfo	1/1/N:11,12,1,2,3,7,4,6,9,8,5,10,17,13,14,15,16/F:m/rA:27nCCCCCCCCCCCCNOOOFHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4s7;d7;s9;;s11;s5s9;d8;d10;s10s12;s6;s1;s2;s3;s7;s11;s11;s11;s12;s12;s13;/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;6.0962,3.4875,0;5.2275,2.9921,0;2.6125,1.5125,0;2.5983,-1.5053,0;5.2168,.9922,0;4.3588,2.4968,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;5.8485,3.9218,0;6.3439,3.0532,0;6.5305,3.7352,0;5.4752,2.5578,0;4.9798,3.4265,0;2.614,2.0125,0;
Duplicates	CHEMBL5194954
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194954.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194954.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194954.sdf