CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198310 (2541226)

Formula C₃₀H₂₂FNO₄

MW 479.51

InChIKey MNMOTTZYLZXXRZ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 6.1331

PSA 68.53

MR 137.289

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.88344

PM7_Total_Energy_ev -5813.50615

PM7_Electronic_Energy_ev -47918.93711

PM7_Dipole_Debye 7.4376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 488.2

PM7_COSMO_Volue_cubic_ang 555.99

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 2.8886184210526316

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

SMILES c1ccc(cc1)c2ccc(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)c1ccccc1

InChI 1/C30H22FNO4/c31-24-12-8-20(9-13-24)17-32-18-27(30(34)35)29(33)26-16-25(14-15-28(26)32)36-19-21-6-10-23(11-7-21)22-4-2-1-3-5-22/h1-16,18H,17,19H2,(H,34,35)/f/h34H

InChI_3D 1S/C30H22FNO4/c31-24-12-8-20(9-13-24)17-32-18-27(30(34)35)29(33)26-16-25(14-15-28(26)32)36-19-21-6-10-23(11-7-21)22-4-2-1-3-5-22/h1-16,18H,17,19H2,(H,34,35)

AuxInfo 1/1/N:1,2,3,4,5,8,9,10,11,6,7,14,15,13,12,16,29,25,30,20,21,17,18,24,23,19,27,22,26,28,36,31,32,33,34,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(34,35)/F:1,2,3,4,5,8,9,10,11,6,7,14,15,13,12,16,29,25,30,20,21,17,18,24,23,19,27,22,26,28,36,31,32,34,33,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d12;d10;s11;;d4s5;s6d7s17;s16;s10d11;s8d9;s12d19;s13d16;s14d15;;s19;d25s26;s27;s20;s21;s22s25s29;d26;d28;s28;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:-.855,-7.5221,0;-1.7232,-7.0258,0;.0118,-7.0233,0;-1.7247,-6.0206,0;.0103,-6.0181,0;-1.7276,-4.0154,0;.0074,-4.0129,0;-1.7291,-3.0102,0;.0059,-3.0077,0;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;-.8579,-5.5117,0;-.8594,-4.5117,0;1.7371,0,0;2.6183,3.5125,0;-.8624,-2.5013,0;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;-.8638,-1.5013,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;2.6271,6.5229,0;-.8543,-8.0221,0;-2.1555,-7.2771,0;.4448,-7.2733,0;-2.1588,-5.7726,0;.4437,-5.7687,0;-2.1599,-4.2667,0;.4404,-4.2629,0;-2.1632,-2.7622,0;.4393,-2.7583,0;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;-1.3638,-1.502,0;-.3638,-1.5005,0;5.6441,-.2694,0;

Duplicates CHEMBL5198310

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198310.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198310.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198310.sdf

Formula	C₃₀H₂₂FNO₄
MW	479.51
InChIKey	MNMOTTZYLZXXRZ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	6.1331
PSA	68.53
MR	137.289
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.88344
PM7_Total_Energy_ev	-5813.50615
PM7_Electronic_Energy_ev	-47918.93711
PM7_Dipole_Debye	7.4376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	488.2
PM7_COSMO_Volue_cubic_ang	555.99
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	2.8886184210526316
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-4-oxo-6-[(4-phenylphenyl)methoxy]quinoline-3-carboxylic acid
SMILES	c1ccc(cc1)c2ccc(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)c1ccccc1
InChI	1/C30H22FNO4/c31-24-12-8-20(9-13-24)17-32-18-27(30(34)35)29(33)26-16-25(14-15-28(26)32)36-19-21-6-10-23(11-7-21)22-4-2-1-3-5-22/h1-16,18H,17,19H2,(H,34,35)/f/h34H
InChI_3D	1S/C30H22FNO4/c31-24-12-8-20(9-13-24)17-32-18-27(30(34)35)29(33)26-16-25(14-15-28(26)32)36-19-21-6-10-23(11-7-21)22-4-2-1-3-5-22/h1-16,18H,17,19H2,(H,34,35)
AuxInfo	1/1/N:1,2,3,4,5,8,9,10,11,6,7,14,15,13,12,16,29,25,30,20,21,17,18,24,23,19,27,22,26,28,36,31,32,33,34,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(34,35)/F:1,2,3,4,5,8,9,10,11,6,7,14,15,13,12,16,29,25,30,20,21,17,18,24,23,19,27,22,26,28,36,31,32,34,33,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d12;d10;s11;;d4s5;s6d7s17;s16;s10d11;s8d9;s12d19;s13d16;s14d15;;s19;d25s26;s27;s20;s21;s22s25s29;d26;d28;s28;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:-.855,-7.5221,0;-1.7232,-7.0258,0;.0118,-7.0233,0;-1.7247,-6.0206,0;.0103,-6.0181,0;-1.7276,-4.0154,0;.0074,-4.0129,0;-1.7291,-3.0102,0;.0059,-3.0077,0;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;-.8579,-5.5117,0;-.8594,-4.5117,0;1.7371,0,0;2.6183,3.5125,0;-.8624,-2.5013,0;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;-.8638,-1.5013,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;2.6271,6.5229,0;-.8543,-8.0221,0;-2.1555,-7.2771,0;.4448,-7.2733,0;-2.1588,-5.7726,0;.4437,-5.7687,0;-2.1599,-4.2667,0;.4404,-4.2629,0;-2.1632,-2.7622,0;.4393,-2.7583,0;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;-1.3638,-1.502,0;-.3638,-1.5005,0;5.6441,-.2694,0;
Duplicates	CHEMBL5198310
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198310.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198310.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198310.sdf