CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197493 (2540360)

Formula C₁₅H₈F₂O₅

MW 306.22

InChIKey OQWFZBMGGFREPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

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 1.1

logP 2.855

PSA 90.9

MR 73.905

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.81703

PM7_Total_Energy_ev -4357.36526

PM7_Electronic_Energy_ev -26172.54306

PM7_Dipole_Debye 3.24638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 284.87

PM7_COSMO_Volue_cubic_ang 307.28

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -5.4785

PM7_Electronigativity_ev 5.4785

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 3.706800327281709

OPENEYE_Name 2-(3,4-difluorophenyl)-3,5,7-trihydroxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)F)F

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)F)F

InChI 1/C15H8F2O5/c16-8-2-1-6(3-9(8)17)15-14(21)13(20)12-10(19)4-7(18)5-11(12)22-15/h1-5,18-19,21H

InChI_3D 1S/C15H8F2O5/c16-8-2-1-6(3-9(8)17)15-14(21)13(20)12-10(19)4-7(18)5-11(12)22-15/h1-5,18-19,21H

AuxInfo 1/0/N:1,2,3,5,4,6,9,11,12,10,8,7,14,15,13,21,22,18,19,16,20,17/rA:30nCCCCCCCCCCCCCCCOOOOOFFHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s4d5;s5d7;s2;s3d11;s6;s7;d13s14;d14;s8s13;s9;s10;s15;s11;s12;s1;s2;s3;s4;s5;s18;s19;s20;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.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;6.0835,2.4998,0;6.0885,1.4947,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9485,3.0016,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates CHEMBL5197493

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197493.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197493.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197493.sdf

Formula	C₁₅H₈F₂O₅
MW	306.22
InChIKey	OQWFZBMGGFREPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
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	1.1
logP	2.855
PSA	90.9
MR	73.905
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.81703
PM7_Total_Energy_ev	-4357.36526
PM7_Electronic_Energy_ev	-26172.54306
PM7_Dipole_Debye	3.24638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	284.87
PM7_COSMO_Volue_cubic_ang	307.28
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-5.4785
PM7_Electronigativity_ev	5.4785
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	3.706800327281709
OPENEYE_Name	2-(3,4-difluorophenyl)-3,5,7-trihydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)F)F
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)F)F
InChI	1/C15H8F2O5/c16-8-2-1-6(3-9(8)17)15-14(21)13(20)12-10(19)4-7(18)5-11(12)22-15/h1-5,18-19,21H
InChI_3D	1S/C15H8F2O5/c16-8-2-1-6(3-9(8)17)15-14(21)13(20)12-10(19)4-7(18)5-11(12)22-15/h1-5,18-19,21H
AuxInfo	1/0/N:1,2,3,5,4,6,9,11,12,10,8,7,14,15,13,21,22,18,19,16,20,17/rA:30nCCCCCCCCCCCCCCCOOOOOFFHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s4d5;s5d7;s2;s3d11;s6;s7;d13s14;d14;s8s13;s9;s10;s15;s11;s12;s1;s2;s3;s4;s5;s18;s19;s20;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.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;6.0835,2.4998,0;6.0885,1.4947,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9485,3.0016,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5197493
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197493.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197493.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197493.sdf