CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185881 (2527697)

Formula C₁₇H₁₂FNO₄

MW 313.29

InChIKey JRWXTGIXDQMCJG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 2.5927

PSA 79.53

MR 82.8973

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.27642

PM7_Total_Energy_ev -4082.59485

PM7_Electronic_Energy_ev -27159.34556

PM7_Dipole_Debye 5.28213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 307.08

PM7_COSMO_Volue_cubic_ang 345.14

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 3.092354517996476

OPENEYE_Name 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-quinoline-3-carboxylic acid

SMILES c1cc(ccc1Cn2c3ccc(cc3c(=O)c(c2)C(=O)O)O)F

Canonical_SMILES Fc1ccc(cc1)Cn1cc(C(=O)O)c(=O)c2c1ccc(c2)O

InChI 1/C17H12FNO4/c18-11-3-1-10(2-4-11)8-19-9-14(17(22)23)16(21)13-7-12(20)5-6-15(13)19/h1-7,9,20H,8H2,(H,22,23)/f/h22H

InChI_3D 1S/C17H12FNO4/c18-11-3-1-10(2-4-11)8-19-9-14(17(22)23)16(21)13-7-12(20)5-6-15(13)19/h1-7,9,20H,8H2,(H,22,23)

AuxInfo 1/1/N:1,2,5,6,4,3,7,17,13,9,12,11,8,15,10,14,16,23,18,21,19,20,22/E:(1,2)(3,4)(22,23)/F:1,2,5,6,4,3,7,17,13,9,12,11,8,15,10,14,16,23,18,21,19,22,20/E:(1,2)(3,4)/rA:35nCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;d13s14;s15;s9;s10s13s17;d14;d16;s11;s16;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s21;s22;/rC:1.7523,4.0125,0;3.4873,4.0075,0;.8707,1.5185,0;0,1.0089,0;1.7552,5.0177,0;3.4902,5.0127,0;.8707,-.4993,0;1.7371,0,0;2.6183,3.5125,0;1.7414,1.0089,0;;2.6242,5.5229,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;2.6154,2.5125,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.8653,-.5013,0;5.2125,-.017,0;2.6271,6.5229,0;1.3189,3.7632,0;3.9192,3.7556,0;.8707,2.0185,0;-.4338,1.2576,0;1.3222,5.2677,0;3.9247,5.2601,0;.8712,-.9993,0;3.9191,1.2491,0;3.1154,2.511,0;2.1154,2.514,0;-.8646,-1.0013,0;5.6441,-.2694,0;

Duplicates CHEMBL5185881

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185881.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185881.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185881.sdf

Formula	C₁₇H₁₂FNO₄
MW	313.29
InChIKey	JRWXTGIXDQMCJG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	2.5927
PSA	79.53
MR	82.8973
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.27642
PM7_Total_Energy_ev	-4082.59485
PM7_Electronic_Energy_ev	-27159.34556
PM7_Dipole_Debye	5.28213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	307.08
PM7_COSMO_Volue_cubic_ang	345.14
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	3.092354517996476
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc(ccc1Cn2c3ccc(cc3c(=O)c(c2)C(=O)O)O)F
Canonical_SMILES	Fc1ccc(cc1)Cn1cc(C(=O)O)c(=O)c2c1ccc(c2)O
InChI	1/C17H12FNO4/c18-11-3-1-10(2-4-11)8-19-9-14(17(22)23)16(21)13-7-12(20)5-6-15(13)19/h1-7,9,20H,8H2,(H,22,23)/f/h22H
InChI_3D	1S/C17H12FNO4/c18-11-3-1-10(2-4-11)8-19-9-14(17(22)23)16(21)13-7-12(20)5-6-15(13)19/h1-7,9,20H,8H2,(H,22,23)
AuxInfo	1/1/N:1,2,5,6,4,3,7,17,13,9,12,11,8,15,10,14,16,23,18,21,19,20,22/E:(1,2)(3,4)(22,23)/F:1,2,5,6,4,3,7,17,13,9,12,11,8,15,10,14,16,23,18,21,19,22,20/E:(1,2)(3,4)/rA:35nCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;d13s14;s15;s9;s10s13s17;d14;d16;s11;s16;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s21;s22;/rC:1.7523,4.0125,0;3.4873,4.0075,0;.8707,1.5185,0;0,1.0089,0;1.7552,5.0177,0;3.4902,5.0127,0;.8707,-.4993,0;1.7371,0,0;2.6183,3.5125,0;1.7414,1.0089,0;;2.6242,5.5229,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;2.6154,2.5125,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.8653,-.5013,0;5.2125,-.017,0;2.6271,6.5229,0;1.3189,3.7632,0;3.9192,3.7556,0;.8707,2.0185,0;-.4338,1.2576,0;1.3222,5.2677,0;3.9247,5.2601,0;.8712,-.9993,0;3.9191,1.2491,0;3.1154,2.511,0;2.1154,2.514,0;-.8646,-1.0013,0;5.6441,-.2694,0;
Duplicates	CHEMBL5185881
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185881.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185881.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185881.sdf