CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190082 (2532259)

Formula C₂₁H₁₃FO₅

MW 364.33

InChIKey MLWUZDQKGIEPSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.3829

PSA 90.9

MR 99.383

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.44601

PM7_Total_Energy_ev -4695.81158

PM7_Electronic_Energy_ev -34568.70192

PM7_Dipole_Debye 6.66326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 343.22

PM7_COSMO_Volue_cubic_ang 395.61

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -5.0655

PM7_Electronigativity_ev 5.0655

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 3.3078883911305916

OPENEYE_Name 8-(3-fluorophenyl)-5,6,7-trihydroxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3O)O)O)c4cccc(c4)F

Canonical_SMILES Fc1cccc(c1)c1c(O)c(O)c(c2c1oc(cc2=O)c1ccccc1)O

InChI 1/C21H13FO5/c22-13-8-4-7-12(9-13)16-18(24)20(26)19(25)17-14(23)10-15(27-21(16)17)11-5-2-1-3-6-11/h1-10,24-26H

InChI_3D 1S/C21H13FO5/c22-13-8-4-7-12(9-13)16-18(24)20(26)19(25)17-14(23)10-15(27-21(16)17)11-5-2-1-3-6-11/h1-10,24-26H

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,9,19,12,10,18,21,20,11,13,15,16,17,14,27,22,24,25,26,23/E:(2,3)(5,6)/rA:40nCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;s10;d6s7;;d11s13;s11;d13;d15s16;d8s9;;s12d19;s13s19;d21;s14s20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s24;s25;s26;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;-.0026,4.0148,0;.0021,3.0148,0;5.2169,1.0019,0;4.3529,2.5065,0;.8671,4.519,0;1.7373,3.018,0;.8676,2.5138,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;1.7414,4.0231,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;2.6065,4.5247,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4364,4.2634,0;-.4304,2.764,0;5.2172,.5019,0;3.9212,2.7588,0;.8647,5.019,0;2.17,2.7675,0;3.9084,-.2548,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates CHEMBL5190082

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190082.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190082.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190082.sdf

Formula	C₂₁H₁₃FO₅
MW	364.33
InChIKey	MLWUZDQKGIEPSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.3829
PSA	90.9
MR	99.383
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.44601
PM7_Total_Energy_ev	-4695.81158
PM7_Electronic_Energy_ev	-34568.70192
PM7_Dipole_Debye	6.66326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	343.22
PM7_COSMO_Volue_cubic_ang	395.61
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-5.0655
PM7_Electronigativity_ev	5.0655
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	3.3078883911305916
OPENEYE_Name	8-(3-fluorophenyl)-5,6,7-trihydroxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3O)O)O)c4cccc(c4)F
Canonical_SMILES	Fc1cccc(c1)c1c(O)c(O)c(c2c1oc(cc2=O)c1ccccc1)O
InChI	1/C21H13FO5/c22-13-8-4-7-12(9-13)16-18(24)20(26)19(25)17-14(23)10-15(27-21(16)17)11-5-2-1-3-6-11/h1-10,24-26H
InChI_3D	1S/C21H13FO5/c22-13-8-4-7-12(9-13)16-18(24)20(26)19(25)17-14(23)10-15(27-21(16)17)11-5-2-1-3-6-11/h1-10,24-26H
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,9,19,12,10,18,21,20,11,13,15,16,17,14,27,22,24,25,26,23/E:(2,3)(5,6)/rA:40nCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;s10;d6s7;;d11s13;s11;d13;d15s16;d8s9;;s12d19;s13s19;d21;s14s20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s24;s25;s26;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;-.0026,4.0148,0;.0021,3.0148,0;5.2169,1.0019,0;4.3529,2.5065,0;.8671,4.519,0;1.7373,3.018,0;.8676,2.5138,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;1.7414,4.0231,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;2.6065,4.5247,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4364,4.2634,0;-.4304,2.764,0;5.2172,.5019,0;3.9212,2.7588,0;.8647,5.019,0;2.17,2.7675,0;3.9084,-.2548,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5190082
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190082.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190082.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190082.sdf