CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185855 (2527662)

Formula C₃₀H₂₂FNO₅

MW 495.51

InChIKey UXJREYBOUNOYFU-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 6.2584

PSA 77.76

MR 138.369

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.66886

PM7_Total_Energy_ev -6108.38158

PM7_Electronic_Energy_ev -50598.189

PM7_Dipole_Debye 6.92762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 498.04

PM7_COSMO_Volue_cubic_ang 569.05

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.8095

PM7_Electronigativity_ev 4.8095

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 2.932837612526943

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

SMILES c1ccc(cc1)Oc2ccc(cc2)COc3ccc4c(c3)c(=O)c(cn4Cc5ccc(cc5)F)C(=O)O

Canonical_SMILES Fc1ccc(cc1)Cn1cc(C(=O)O)c(=O)c2c1ccc(c2)OCc1ccc(cc1)Oc1ccccc1

InChI 1/C30H22FNO5/c31-22-10-6-20(7-11-22)17-32-18-27(30(34)35)29(33)26-16-25(14-15-28(26)32)36-19-21-8-12-24(13-9-21)37-23-4-2-1-3-5-23/h1-16,18H,17,19H2,(H,34,35)/f/h34H

InChI_3D 1S/C30H22FNO5/c31-22-10-6-20(7-11-22)17-32-18-27(30(34)35)29(33)26-16-25(14-15-28(26)32)36-19-21-8-12-24(13-9-21)37-23-4-2-1-3-5-23/h1-16,18H,17,19H2,(H,34,35)

AuxInfo 1/1/N:1,2,3,9,10,6,7,4,5,14,15,11,12,13,8,16,29,25,30,18,19,24,21,22,23,17,27,20,26,28,37,31,32,33,34,36,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(34,35)/F:1,2,3,9,10,6,7,4,5,14,15,11,12,13,8,16,29,25,30,18,19,24,21,22,23,17,27,20,26,28,37,31,32,34,33,36,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d3;d4;s5;d8;d6;s7;;s16;s6d7;s4d5;s8d17;d9s10;s11d12;s13d16;s14d15;;s17;d25s26;s27;s18;s19;s20s25s29;d26;d28;s28;s21s22;s23s30;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s29;s29;s30;s30;s34;/rC:-4.1118,-7.3966,0;-4.1162,-6.3966,0;-3.2465,-7.8979,0;.0059,-2.9975,0;-1.7291,-3,0;1.7523,4.0125,0;3.4873,4.0075,0;.8707,1.5185,0;-3.2464,-5.8927,0;-2.3767,-7.394,0;.0073,-4.0027,0;-1.7277,-4.0052,0;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;-.8624,-2.5013,0;1.7414,1.0089,0;-2.3722,-6.3889,0;-.8594,-4.5117,0;;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;-.8638,-1.5013,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8579,-5.5117,0;-.8653,-.5013,0;2.6271,6.5229,0;-4.5444,-7.6473,0;-4.5499,-6.1479,0;-3.2464,-8.3979,0;.4382,-2.7462,0;-2.1621,-2.75,0;1.3189,3.7632,0;3.9192,3.7556,0;.8707,2.0185,0;-3.2486,-5.3927,0;-1.944,-7.6447,0;.4415,-4.2508,0;-2.161,-4.2546,0;-.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;-1.3638,-1.502,0;-.3638,-1.5005,0;5.6441,-.2694,0;

Duplicates CHEMBL5185855

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185855.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185855.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185855.sdf

Formula	C₃₀H₂₂FNO₅
MW	495.51
InChIKey	UXJREYBOUNOYFU-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	6.2584
PSA	77.76
MR	138.369
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.66886
PM7_Total_Energy_ev	-6108.38158
PM7_Electronic_Energy_ev	-50598.189
PM7_Dipole_Debye	6.92762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	498.04
PM7_COSMO_Volue_cubic_ang	569.05
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.8095
PM7_Electronigativity_ev	4.8095
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	2.932837612526943
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-4-oxo-6-[(4-phenoxyphenyl)methoxy]quinoline-3-carboxylic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)COc3ccc4c(c3)c(=O)c(cn4Cc5ccc(cc5)F)C(=O)O
Canonical_SMILES	Fc1ccc(cc1)Cn1cc(C(=O)O)c(=O)c2c1ccc(c2)OCc1ccc(cc1)Oc1ccccc1
InChI	1/C30H22FNO5/c31-22-10-6-20(7-11-22)17-32-18-27(30(34)35)29(33)26-16-25(14-15-28(26)32)36-19-21-8-12-24(13-9-21)37-23-4-2-1-3-5-23/h1-16,18H,17,19H2,(H,34,35)/f/h34H
InChI_3D	1S/C30H22FNO5/c31-22-10-6-20(7-11-22)17-32-18-27(30(34)35)29(33)26-16-25(14-15-28(26)32)36-19-21-8-12-24(13-9-21)37-23-4-2-1-3-5-23/h1-16,18H,17,19H2,(H,34,35)
AuxInfo	1/1/N:1,2,3,9,10,6,7,4,5,14,15,11,12,13,8,16,29,25,30,18,19,24,21,22,23,17,27,20,26,28,37,31,32,33,34,36,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(34,35)/F:1,2,3,9,10,6,7,4,5,14,15,11,12,13,8,16,29,25,30,18,19,24,21,22,23,17,27,20,26,28,37,31,32,34,33,36,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d3;d4;s5;d8;d6;s7;;s16;s6d7;s4d5;s8d17;d9s10;s11d12;s13d16;s14d15;;s17;d25s26;s27;s18;s19;s20s25s29;d26;d28;s28;s21s22;s23s30;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s29;s29;s30;s30;s34;/rC:-4.1118,-7.3966,0;-4.1162,-6.3966,0;-3.2465,-7.8979,0;.0059,-2.9975,0;-1.7291,-3,0;1.7523,4.0125,0;3.4873,4.0075,0;.8707,1.5185,0;-3.2464,-5.8927,0;-2.3767,-7.394,0;.0073,-4.0027,0;-1.7277,-4.0052,0;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;-.8624,-2.5013,0;1.7414,1.0089,0;-2.3722,-6.3889,0;-.8594,-4.5117,0;;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;-.8638,-1.5013,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8579,-5.5117,0;-.8653,-.5013,0;2.6271,6.5229,0;-4.5444,-7.6473,0;-4.5499,-6.1479,0;-3.2464,-8.3979,0;.4382,-2.7462,0;-2.1621,-2.75,0;1.3189,3.7632,0;3.9192,3.7556,0;.8707,2.0185,0;-3.2486,-5.3927,0;-1.944,-7.6447,0;.4415,-4.2508,0;-2.161,-4.2546,0;-.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;-1.3638,-1.502,0;-.3638,-1.5005,0;5.6441,-.2694,0;
Duplicates	CHEMBL5185855
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185855.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185855.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185855.sdf