CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188713 (2530709)

Formula C₁₉H₁₆FNO₄

MW 341.34

InChIKey URNOURAVVMOTEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

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 2.42

logP 3.0712

PSA 68.53

MR 92.0245

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.52997

PM7_Total_Energy_ev -4382.20507

PM7_Electronic_Energy_ev -31157.09654

PM7_Dipole_Debye 4.30185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 346.58

PM7_COSMO_Volue_cubic_ang 387.4

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 2.961614203757408

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

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

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

InChI 1/C19H16FNO4/c1-2-25-19(24)16-11-21(10-12-3-5-13(20)6-4-12)17-8-7-14(22)9-15(17)18(16)23/h3-9,11,22H,2,10H2,1H3

InChI_3D 1S/C19H16FNO4/c1-2-25-19(24)16-11-21(10-12-3-5-13(20)6-4-12)17-8-7-14(22)9-15(17)18(16)23/h3-9,11,22H,2,10H2,1H3

AuxInfo 1/0/N:17,19,1,2,5,6,4,3,7,18,13,9,12,11,8,15,10,14,16,25,20,23,21,22,24/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;d13s14;s15;;s9;s17;s10s13s18;d14;d16;s11;s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s19;s19;s23;/rC: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;.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;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;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;.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;-.8646,-1.0013,0;

Duplicates CHEMBL5188713

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188713.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188713.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188713.sdf

Formula	C₁₉H₁₆FNO₄
MW	341.34
InChIKey	URNOURAVVMOTEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
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	2.42
logP	3.0712
PSA	68.53
MR	92.0245
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.52997
PM7_Total_Energy_ev	-4382.20507
PM7_Electronic_Energy_ev	-31157.09654
PM7_Dipole_Debye	4.30185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	346.58
PM7_COSMO_Volue_cubic_ang	387.4
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	2.961614203757408
OPENEYE_Name	ethyl 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-quinoline-3-carboxylate
SMILES	c1cc(ccc1Cn2c3ccc(cc3c(=O)c(c2)C(=O)OCC)O)F
Canonical_SMILES	CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)O
InChI	1/C19H16FNO4/c1-2-25-19(24)16-11-21(10-12-3-5-13(20)6-4-12)17-8-7-14(22)9-15(17)18(16)23/h3-9,11,22H,2,10H2,1H3
InChI_3D	1S/C19H16FNO4/c1-2-25-19(24)16-11-21(10-12-3-5-13(20)6-4-12)17-8-7-14(22)9-15(17)18(16)23/h3-9,11,22H,2,10H2,1H3
AuxInfo	1/0/N:17,19,1,2,5,6,4,3,7,18,13,9,12,11,8,15,10,14,16,25,20,23,21,22,24/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;d13s14;s15;;s9;s17;s10s13s18;d14;d16;s11;s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s19;s19;s23;/rC: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;.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;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;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;.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;-.8646,-1.0013,0;
Duplicates	CHEMBL5188713
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188713.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188713.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188713.sdf