CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198940 (2541892)

Formula C₂₄H₁₆Cl₂FNO₄

MW 472.3

InChIKey LIWJAEQQTJOFLY-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

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 3.43

logP 5.7729

PSA 68.53

MR 121.873

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.79114

PM7_Total_Energy_ev -5529.68152

PM7_Electronic_Energy_ev -42405.00821

PM7_Dipole_Debye 7.51526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 444.8

PM7_COSMO_Volue_cubic_ang 507

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 3.0889844718532573

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

SMILES c1cc(ccc1Cn2c3ccc(cc3c(=O)c(c2)C(=O)O)OCc4ccc(c(c4)Cl)Cl)F

Canonical_SMILES Fc1ccc(cc1)Cn1cc(C(=O)O)c(=O)c2c1ccc(c2)OCc1ccc(c(c1)Cl)Cl

InChI 1/C24H16Cl2FNO4/c25-20-7-3-15(9-21(20)26)13-32-17-6-8-22-18(10-17)23(29)19(24(30)31)12-28(22)11-14-1-4-16(27)5-2-14/h1-10,12H,11,13H2,(H,30,31)/f/h30H

InChI_3D 1S/C24H16Cl2FNO4/c25-20-7-3-15(9-21(20)26)13-32-17-6-8-22-18(10-17)23(29)19(24(30)31)12-28(22)11-14-1-4-16(27)5-2-14/h1-10,12H,11,13H2,(H,30,31)

AuxInfo 1/1/N:1,2,3,6,7,5,8,4,10,9,23,19,24,12,13,16,15,11,21,17,18,14,20,22,31,32,30,25,26,27,28,29/E:(1,2)(4,5)(30,31)/F:1,2,3,6,7,5,8,4,10,9,23,19,24,12,13,16,15,11,21,17,18,14,20,22,31,32,30,25,26,28,27,29/E:(1,2)(4,5)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFClClHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s2;d3;;;s9;s1d2;s3d10;s4d11;s5d9;s6d7;s8;s10d17;;s11;d19s20;s21;s12;s13;s14s19s23;d20;d22;s22;s15s24;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s23;s23;s24;s24;s28;/rC:1.7523,4.0125,0;3.4873,4.0075,0;.0037,-3.0013,0;.8707,1.5185,0;0,1.0089,0;1.7552,5.0177,0;3.4902,5.0127,0;.0095,-4.0013,0;.8707,-.4993,0;-1.7314,-3.0064,0;1.7371,0,0;2.6183,3.5125,0;-.8624,-2.5013,0;1.7414,1.0089,0;;2.6242,5.5229,0;-.8595,-4.5064,0;-1.7344,-4.0115,0;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;-.8537,-5.5064,0;-2.599,-4.5141,0;1.3189,3.7632,0;3.9192,3.7556,0;.436,-2.75,0;.8707,2.0185,0;-.4338,1.2576,0;1.3222,5.2677,0;3.9247,5.2601,0;.4436,-4.2494,0;.8712,-.9993,0;-2.1644,-2.7564,0;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 CHEMBL5198940

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198940.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198940.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198940.sdf

Formula	C₂₄H₁₆Cl₂FNO₄
MW	472.3
InChIKey	LIWJAEQQTJOFLY-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
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	3.43
logP	5.7729
PSA	68.53
MR	121.873
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.79114
PM7_Total_Energy_ev	-5529.68152
PM7_Electronic_Energy_ev	-42405.00821
PM7_Dipole_Debye	7.51526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	444.8
PM7_COSMO_Volue_cubic_ang	507
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	3.0889844718532573
OPENEYE_Name	6-[(3,4-dichlorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc(ccc1Cn2c3ccc(cc3c(=O)c(c2)C(=O)O)OCc4ccc(c(c4)Cl)Cl)F
Canonical_SMILES	Fc1ccc(cc1)Cn1cc(C(=O)O)c(=O)c2c1ccc(c2)OCc1ccc(c(c1)Cl)Cl
InChI	1/C24H16Cl2FNO4/c25-20-7-3-15(9-21(20)26)13-32-17-6-8-22-18(10-17)23(29)19(24(30)31)12-28(22)11-14-1-4-16(27)5-2-14/h1-10,12H,11,13H2,(H,30,31)/f/h30H
InChI_3D	1S/C24H16Cl2FNO4/c25-20-7-3-15(9-21(20)26)13-32-17-6-8-22-18(10-17)23(29)19(24(30)31)12-28(22)11-14-1-4-16(27)5-2-14/h1-10,12H,11,13H2,(H,30,31)
AuxInfo	1/1/N:1,2,3,6,7,5,8,4,10,9,23,19,24,12,13,16,15,11,21,17,18,14,20,22,31,32,30,25,26,27,28,29/E:(1,2)(4,5)(30,31)/F:1,2,3,6,7,5,8,4,10,9,23,19,24,12,13,16,15,11,21,17,18,14,20,22,31,32,30,25,26,28,27,29/E:(1,2)(4,5)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFClClHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s2;d3;;;s9;s1d2;s3d10;s4d11;s5d9;s6d7;s8;s10d17;;s11;d19s20;s21;s12;s13;s14s19s23;d20;d22;s22;s15s24;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s23;s23;s24;s24;s28;/rC:1.7523,4.0125,0;3.4873,4.0075,0;.0037,-3.0013,0;.8707,1.5185,0;0,1.0089,0;1.7552,5.0177,0;3.4902,5.0127,0;.0095,-4.0013,0;.8707,-.4993,0;-1.7314,-3.0064,0;1.7371,0,0;2.6183,3.5125,0;-.8624,-2.5013,0;1.7414,1.0089,0;;2.6242,5.5229,0;-.8595,-4.5064,0;-1.7344,-4.0115,0;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;-.8537,-5.5064,0;-2.599,-4.5141,0;1.3189,3.7632,0;3.9192,3.7556,0;.436,-2.75,0;.8707,2.0185,0;-.4338,1.2576,0;1.3222,5.2677,0;3.9247,5.2601,0;.4436,-4.2494,0;.8712,-.9993,0;-2.1644,-2.7564,0;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	CHEMBL5198940
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198940.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198940.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198940.sdf