CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197780 (2540672)

Formula C₂₄H₁₆Cl₂FNO₄

MW 472.3

InChIKey KQQSEJGPLMJGJG-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 -124.79554

PM7_Total_Energy_ev -5529.66161

PM7_Electronic_Energy_ev -42910.35221

PM7_Dipole_Debye 7.447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 441.12

PM7_COSMO_Volue_cubic_ang 507.93

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 2.9821073512622096

OPENEYE_Name 6-[(2,3-dichlorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]-4-oxo-quinoline-3-carboxylic acid

SMILES c1cc(c(c(c1)Cl)Cl)COc2ccc3c(c2)c(=O)c(cn3Cc4ccc(cc4)F)C(=O)O

Canonical_SMILES Fc1ccc(cc1)Cn1cc(C(=O)O)c(=O)c2c1ccc(c2)OCc1cccc(c1Cl)Cl

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

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

AuxInfo 1/1/N:1,2,9,3,4,7,8,6,5,10,23,19,24,12,13,16,15,11,21,17,14,18,20,22,31,32,30,25,26,27,28,29/E:(4,5)(6,7)(30,31)/F:1,2,9,3,4,7,8,6,5,10,23,19,24,12,13,16,15,11,21,17,14,18,20,22,31,32,30,25,26,28,27,29/E:(4,5)(6,7)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFClClHHHHHHHHHHHHHHHH/rB:d1;;;;d5;d3;s4;s1;;s10;s3d4;s2;s5d11;s6d10;s7d8;d9;d13s17;;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:-1.7322,-4.0026,0;-1.7336,-3.0026,0;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;-.8684,-4.5064,0;.8707,-.4993,0;1.7371,0,0;2.6183,3.5125,0;-.8624,-2.5013,0;1.7414,1.0089,0;;2.6242,5.5229,0;.0029,-4.0051,0;.0103,-3,0;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;.8667,-4.5089,0;.8771,-2.5013,0;-2.1656,-4.252,0;-2.1666,-2.7526,0;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;-.8698,-5.0064,0;.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 CHEMBL5197780

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197780.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197780.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197780.sdf

Formula	C₂₄H₁₆Cl₂FNO₄
MW	472.3
InChIKey	KQQSEJGPLMJGJG-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	-124.79554
PM7_Total_Energy_ev	-5529.66161
PM7_Electronic_Energy_ev	-42910.35221
PM7_Dipole_Debye	7.447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	441.12
PM7_COSMO_Volue_cubic_ang	507.93
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	2.9821073512622096
OPENEYE_Name	6-[(2,3-dichlorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc(c(c(c1)Cl)Cl)COc2ccc3c(c2)c(=O)c(cn3Cc4ccc(cc4)F)C(=O)O
Canonical_SMILES	Fc1ccc(cc1)Cn1cc(C(=O)O)c(=O)c2c1ccc(c2)OCc1cccc(c1Cl)Cl
InChI	1/C24H16Cl2FNO4/c25-20-3-1-2-15(22(20)26)13-32-17-8-9-21-18(10-17)23(29)19(24(30)31)12-28(21)11-14-4-6-16(27)7-5-14/h1-10,12H,11,13H2,(H,30,31)/f/h30H
InChI_3D	1S/C24H16Cl2FNO4/c25-20-3-1-2-15(22(20)26)13-32-17-8-9-21-18(10-17)23(29)19(24(30)31)12-28(21)11-14-4-6-16(27)7-5-14/h1-10,12H,11,13H2,(H,30,31)
AuxInfo	1/1/N:1,2,9,3,4,7,8,6,5,10,23,19,24,12,13,16,15,11,21,17,14,18,20,22,31,32,30,25,26,27,28,29/E:(4,5)(6,7)(30,31)/F:1,2,9,3,4,7,8,6,5,10,23,19,24,12,13,16,15,11,21,17,14,18,20,22,31,32,30,25,26,28,27,29/E:(4,5)(6,7)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFClClHHHHHHHHHHHHHHHH/rB:d1;;;;d5;d3;s4;s1;;s10;s3d4;s2;s5d11;s6d10;s7d8;d9;d13s17;;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:-1.7322,-4.0026,0;-1.7336,-3.0026,0;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;-.8684,-4.5064,0;.8707,-.4993,0;1.7371,0,0;2.6183,3.5125,0;-.8624,-2.5013,0;1.7414,1.0089,0;;2.6242,5.5229,0;.0029,-4.0051,0;.0103,-3,0;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;.8667,-4.5089,0;.8771,-2.5013,0;-2.1656,-4.252,0;-2.1666,-2.7526,0;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;-.8698,-5.0064,0;.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	CHEMBL5197780
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197780.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197780.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197780.sdf