CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191403 (2533720)

Formula C₂₆H₂₀Cl₂FNO₄

MW 500.35

InChIKey YPIMBEHFAZBCTI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.08

logP 6.2514

PSA 57.53

MR 131.001

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.65121

PM7_Total_Energy_ev -5829.27413

PM7_Electronic_Energy_ev -47083.26269

PM7_Dipole_Debye 6.91745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 485.64

PM7_COSMO_Volue_cubic_ang 549.8

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 2.973822757390418

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

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

Canonical_SMILES CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)OCc1ccc(c(c1)Cl)Cl

InChI 1/C26H20Cl2FNO4/c1-2-33-26(32)21-14-30(13-16-3-6-18(29)7-4-16)24-10-8-19(12-20(24)25(21)31)34-15-17-5-9-22(27)23(28)11-17/h3-12,14H,2,13,15H2,1H3

InChI_3D 1S/C26H20Cl2FNO4/c1-2-33-26(32)21-14-30(13-16-3-6-18(29)7-4-16)24-10-8-19(12-20(24)25(21)31)34-15-17-5-9-22(27)23(28)11-17/h3-12,14H,2,13,15H2,1H3

AuxInfo 1/0/N:23,26,1,2,3,6,7,5,8,4,10,9,24,19,25,12,13,16,15,11,21,17,18,14,20,22,33,34,32,27,28,29,31,30/E:(3,4)(6,7)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFClClHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s2;d3;;;s9;s1d2;s3d10;s4d11;s5d9;s6d7;s8;s10d17;;s11;d19s20;s21;;s12;s13;s23;s14s19s24;d20;d22;s15s25;s22s26;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s23;s23;s23;s24;s24;s25;s25;s26;s26;/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;5.2237,1.9829,0;2.6154,2.5125,0;-.8638,-1.5013,0;5.2181,.983,0;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;-.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;5.7237,1.9801,0;4.7238,1.9858,0;5.2266,2.4829,0;3.1154,2.511,0;2.1154,2.514,0;-1.3638,-1.502,0;-.3638,-1.5005,0;4.7181,.9858,0;5.7181,.9802,0;

Duplicates CHEMBL5191403

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191403.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191403.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191403.sdf

Formula	C₂₆H₂₀Cl₂FNO₄
MW	500.35
InChIKey	YPIMBEHFAZBCTI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.08
logP	6.2514
PSA	57.53
MR	131.001
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.65121
PM7_Total_Energy_ev	-5829.27413
PM7_Electronic_Energy_ev	-47083.26269
PM7_Dipole_Debye	6.91745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	485.64
PM7_COSMO_Volue_cubic_ang	549.8
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	2.973822757390418
OPENEYE_Name	ethyl 6-[(3,4-dichlorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]-4-oxo-quinoline-3-carboxylate
SMILES	c1cc(ccc1Cn2c3ccc(cc3c(=O)c(c2)C(=O)OCC)OCc4ccc(c(c4)Cl)Cl)F
Canonical_SMILES	CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)OCc1ccc(c(c1)Cl)Cl
InChI	1/C26H20Cl2FNO4/c1-2-33-26(32)21-14-30(13-16-3-6-18(29)7-4-16)24-10-8-19(12-20(24)25(21)31)34-15-17-5-9-22(27)23(28)11-17/h3-12,14H,2,13,15H2,1H3
InChI_3D	1S/C26H20Cl2FNO4/c1-2-33-26(32)21-14-30(13-16-3-6-18(29)7-4-16)24-10-8-19(12-20(24)25(21)31)34-15-17-5-9-22(27)23(28)11-17/h3-12,14H,2,13,15H2,1H3
AuxInfo	1/0/N:23,26,1,2,3,6,7,5,8,4,10,9,24,19,25,12,13,16,15,11,21,17,18,14,20,22,33,34,32,27,28,29,31,30/E:(3,4)(6,7)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFClClHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s2;d3;;;s9;s1d2;s3d10;s4d11;s5d9;s6d7;s8;s10d17;;s11;d19s20;s21;;s12;s13;s23;s14s19s24;d20;d22;s15s25;s22s26;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s23;s23;s23;s24;s24;s25;s25;s26;s26;/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;5.2237,1.9829,0;2.6154,2.5125,0;-.8638,-1.5013,0;5.2181,.983,0;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;-.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;5.7237,1.9801,0;4.7238,1.9858,0;5.2266,2.4829,0;3.1154,2.511,0;2.1154,2.514,0;-1.3638,-1.502,0;-.3638,-1.5005,0;4.7181,.9858,0;5.7181,.9802,0;
Duplicates	CHEMBL5191403
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191403.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191403.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191403.sdf