CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194402 (2537012)

Formula C₂₁H₁₈FNO₄

MW 367.38

InChIKey RVHURORZXWXWCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.5682

PSA 65.37

MR 100.196

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.67679

PM7_Total_Energy_ev -4654.9842

PM7_Electronic_Energy_ev -34649.70768

PM7_Dipole_Debye 7.64229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 378.08

PM7_COSMO_Volue_cubic_ang 425.07

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -5.166

PM7_Electronigativity_ev 5.166

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 3.291509126788357

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

SMILES c1cc2c(cc1C(=O)C)c(=O)c(cn2Cc3ccc(cc3)F)C(=O)OCC

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

InChI 1/C21H18FNO4/c1-3-27-21(26)18-12-23(11-14-4-7-16(22)8-5-14)19-9-6-15(13(2)24)10-17(19)20(18)25/h4-10,12H,3,11H2,1-2H3

InChI_3D 1S/C21H18FNO4/c1-3-27-21(26)18-12-23(11-14-4-7-16(22)8-5-14)19-9-6-15(13(2)24)10-17(19)20(18)25/h4-10,12H,3,11H2,1-2H3

AuxInfo 1/0/N:19,18,21,2,3,1,5,6,4,7,20,13,16,10,9,12,8,15,11,14,17,27,22,24,23,25,26/E:(4,5)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d7;s2d3;s4d8;s5d6;;s8;d13s14;s9;s15;s16;;s10;s19;s11s13s20;d14;d16;d17;s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:0,1.0089,0;1.7523,4.0125,0;3.4873,4.0075,0;.8707,1.5185,0;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;2.6242,5.5229,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-1.5143,-.8772,0;4.3437,-.5122,0;-1.5128,-1.8772,0;5.2237,1.9829,0;2.6154,2.5125,0;5.2181,.983,0;2.6125,1.5125,0;2.5983,-1.5053,0;-2.381,-.3785,0;4.3381,-1.5121,0;5.2125,-.017,0;2.6271,6.5229,0;-.4338,1.2576,0;1.3189,3.7632,0;3.9192,3.7556,0;.8707,2.0185,0;1.3222,5.2677,0;3.9247,5.2601,0;.8712,-.9993,0;3.9191,1.2491,0;-1.0128,-1.8765,0;-2.0128,-1.878,0;-1.5121,-2.3772,0;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 CHEMBL5194402

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194402.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194402.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194402.sdf

Formula	C₂₁H₁₈FNO₄
MW	367.38
InChIKey	RVHURORZXWXWCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.5682
PSA	65.37
MR	100.196
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.67679
PM7_Total_Energy_ev	-4654.9842
PM7_Electronic_Energy_ev	-34649.70768
PM7_Dipole_Debye	7.64229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	378.08
PM7_COSMO_Volue_cubic_ang	425.07
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-5.166
PM7_Electronigativity_ev	5.166
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	3.291509126788357
OPENEYE_Name	ethyl 6-acetyl-1-[(4-fluorophenyl)methyl]-4-oxo-quinoline-3-carboxylate
SMILES	c1cc2c(cc1C(=O)C)c(=O)c(cn2Cc3ccc(cc3)F)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)C(=O)C
InChI	1/C21H18FNO4/c1-3-27-21(26)18-12-23(11-14-4-7-16(22)8-5-14)19-9-6-15(13(2)24)10-17(19)20(18)25/h4-10,12H,3,11H2,1-2H3
InChI_3D	1S/C21H18FNO4/c1-3-27-21(26)18-12-23(11-14-4-7-16(22)8-5-14)19-9-6-15(13(2)24)10-17(19)20(18)25/h4-10,12H,3,11H2,1-2H3
AuxInfo	1/0/N:19,18,21,2,3,1,5,6,4,7,20,13,16,10,9,12,8,15,11,14,17,27,22,24,23,25,26/E:(4,5)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d7;s2d3;s4d8;s5d6;;s8;d13s14;s9;s15;s16;;s10;s19;s11s13s20;d14;d16;d17;s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:0,1.0089,0;1.7523,4.0125,0;3.4873,4.0075,0;.8707,1.5185,0;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;2.6242,5.5229,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-1.5143,-.8772,0;4.3437,-.5122,0;-1.5128,-1.8772,0;5.2237,1.9829,0;2.6154,2.5125,0;5.2181,.983,0;2.6125,1.5125,0;2.5983,-1.5053,0;-2.381,-.3785,0;4.3381,-1.5121,0;5.2125,-.017,0;2.6271,6.5229,0;-.4338,1.2576,0;1.3189,3.7632,0;3.9192,3.7556,0;.8707,2.0185,0;1.3222,5.2677,0;3.9247,5.2601,0;.8712,-.9993,0;3.9191,1.2491,0;-1.0128,-1.8765,0;-2.0128,-1.878,0;-1.5121,-2.3772,0;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	CHEMBL5194402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194402.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194402.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194402.sdf