CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192134 (2534496)

Formula C₂₅H₂₀FNO₄

MW 417.44

InChIKey PGZBIBSJRTZWJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

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 0

XLogP3 0

XLogP 4.79

logP 5.1579

PSA 57.53

MR 116.518

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.85624

PM7_Total_Energy_ev -5172.4437

PM7_Electronic_Energy_ev -41631.32333

PM7_Dipole_Debye 4.04102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 426.63

PM7_COSMO_Volue_cubic_ang 483.48

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 2.912991116116116

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

SMILES c1ccc(cc1)Oc2ccc3c(c2)c(=O)c(cn3Cc4ccc(cc4)F)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)Oc1ccccc1

InChI 1/C25H20FNO4/c1-2-30-25(29)22-16-27(15-17-8-10-18(26)11-9-17)23-13-12-20(14-21(23)24(22)28)31-19-6-4-3-5-7-19/h3-14,16H,2,15H2,1H3

InChI_3D 1S/C25H20FNO4/c1-2-30-25(29)22-16-27(15-17-8-10-18(26)11-9-17)23-13-12-20(14-21(23)24(22)28)31-19-6-4-3-5-7-19/h3-14,16H,2,15H2,1H3

AuxInfo 1/0/N:23,25,1,2,3,7,8,4,5,10,11,9,6,12,24,19,14,18,16,17,13,21,15,20,22,31,26,27,28,30,29/E:(4,5)(6,7)(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d6;d4;s5;;s12;s4d5;s6d13;d7s8;s9d12;s10d11;;s13;d19s20;s21;;s14;s23;s15s19s24;d20;d22;s16s17;s22s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s23;s23;s23;s24;s24;s25;s25;/rC:-4.1246,1.3742,0;-3.2608,1.8779,0;-4.1261,.3741,0;1.7523,4.0125,0;3.4873,4.0075,0;.8707,1.5185,0;-2.3895,1.3766,0;-3.2548,-.1272,0;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;1.7414,1.0089,0;-2.3821,.3715,0;;2.6242,5.5229,0;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;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;-4.558,1.6235,0;-3.2622,2.3779,0;-4.5591,.1241,0;1.3189,3.7632,0;3.9192,3.7556,0;.8707,2.0185,0;-1.9576,1.6285,0;-3.2556,-.6272,0;-.4338,1.2576,0;1.3222,5.2677,0;3.9247,5.2601,0;.8712,-.9993,0;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;4.7181,.9858,0;5.7181,.9802,0;

Duplicates CHEMBL5192134

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192134.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192134.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192134.sdf

Formula	C₂₅H₂₀FNO₄
MW	417.44
InChIKey	PGZBIBSJRTZWJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
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	0
XLogP3	0
XLogP	4.79
logP	5.1579
PSA	57.53
MR	116.518
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.85624
PM7_Total_Energy_ev	-5172.4437
PM7_Electronic_Energy_ev	-41631.32333
PM7_Dipole_Debye	4.04102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	426.63
PM7_COSMO_Volue_cubic_ang	483.48
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	2.912991116116116
OPENEYE_Name	ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-phenoxy-quinoline-3-carboxylate
SMILES	c1ccc(cc1)Oc2ccc3c(c2)c(=O)c(cn3Cc4ccc(cc4)F)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)Oc1ccccc1
InChI	1/C25H20FNO4/c1-2-30-25(29)22-16-27(15-17-8-10-18(26)11-9-17)23-13-12-20(14-21(23)24(22)28)31-19-6-4-3-5-7-19/h3-14,16H,2,15H2,1H3
InChI_3D	1S/C25H20FNO4/c1-2-30-25(29)22-16-27(15-17-8-10-18(26)11-9-17)23-13-12-20(14-21(23)24(22)28)31-19-6-4-3-5-7-19/h3-14,16H,2,15H2,1H3
AuxInfo	1/0/N:23,25,1,2,3,7,8,4,5,10,11,9,6,12,24,19,14,18,16,17,13,21,15,20,22,31,26,27,28,30,29/E:(4,5)(6,7)(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d6;d4;s5;;s12;s4d5;s6d13;d7s8;s9d12;s10d11;;s13;d19s20;s21;;s14;s23;s15s19s24;d20;d22;s16s17;s22s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s23;s23;s23;s24;s24;s25;s25;/rC:-4.1246,1.3742,0;-3.2608,1.8779,0;-4.1261,.3741,0;1.7523,4.0125,0;3.4873,4.0075,0;.8707,1.5185,0;-2.3895,1.3766,0;-3.2548,-.1272,0;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;1.7414,1.0089,0;-2.3821,.3715,0;;2.6242,5.5229,0;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;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;-4.558,1.6235,0;-3.2622,2.3779,0;-4.5591,.1241,0;1.3189,3.7632,0;3.9192,3.7556,0;.8707,2.0185,0;-1.9576,1.6285,0;-3.2556,-.6272,0;-.4338,1.2576,0;1.3222,5.2677,0;3.9247,5.2601,0;.8712,-.9993,0;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;4.7181,.9858,0;5.7181,.9802,0;
Duplicates	CHEMBL5192134
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192134.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192134.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192134.sdf