CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108127 (8691)

Formula C₁₂H₈F₂O₅

MW 270.19

InChIKey LOOHJLFUKMXKKO-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.7123

PSA 87.74

MR 60.9338

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.58746

PM7_Total_Energy_ev -3989.4072

PM7_Electronic_Energy_ev -22550.22926

PM7_Dipole_Debye 4.12801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev -1.594

PM7_COSMO_Area_square_ang 252.39

PM7_COSMO_Volue_cubic_ang 273.56

PM7_Electron_Affinity_ev 1.594

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -5.708

PM7_Electronigativity_ev 5.708

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 3.9598035974720465

OPENEYE_Name 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxo-chromen-3-yl)acetic acid

SMILES c1c2c(c(c(c1F)O)F)oc(=O)c(c2C)CC(=O)O

Canonical_SMILES OC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2F)O)F

InChI 1/C12H8F2O5/c1-4-5-2-7(13)10(17)9(14)11(5)19-12(18)6(4)3-8(15)16/h2,17H,3H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C12H8F2O5/c1-4-5-2-7(13)10(17)9(14)11(5)19-12(18)6(4)3-8(15)16/h2,17H,3H2,1H3,(H,15,16)

AuxInfo 1/1/N:11,1,12,7,2,8,5,10,6,4,3,9,18,19,14,17,16,13,15/E:(15,16)/F:11,1,12,7,2,8,5,10,6,4,3,9,18,19,17,14,16,13,15/rA:27nCCCCCCCCCCCCOOOOOFFHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;d7;s8;;s7;s8s10;d9;d10;s3s9;s4;s10;s5;s6;s1;s11;s11;s11;s12;s12;s16;s17;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.2055,-1.0082,0;2.5998,-1.5032,0;4.3408,-.5059,0;4.3446,1.5014,0;5.2028,-2.0082,0;2.6052,1.5109,0;-.8675,1.5031,0;6.0728,-.5105,0;-.8653,-.5013,0;.8676,2.5138,0;.8677,-.9978,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.0896,-.9383,0;-1.2998,1.2518,0;6.5052,-.7617,0;

Duplicates CHEMBL108127

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108127.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108127.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108127.sdf

Formula	C₁₂H₈F₂O₅
MW	270.19
InChIKey	LOOHJLFUKMXKKO-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.7123
PSA	87.74
MR	60.9338
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.58746
PM7_Total_Energy_ev	-3989.4072
PM7_Electronic_Energy_ev	-22550.22926
PM7_Dipole_Debye	4.12801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	-1.594
PM7_COSMO_Area_square_ang	252.39
PM7_COSMO_Volue_cubic_ang	273.56
PM7_Electron_Affinity_ev	1.594
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-5.708
PM7_Electronigativity_ev	5.708
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	3.9598035974720465
OPENEYE_Name	2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxo-chromen-3-yl)acetic acid
SMILES	c1c2c(c(c(c1F)O)F)oc(=O)c(c2C)CC(=O)O
Canonical_SMILES	OC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2F)O)F
InChI	1/C12H8F2O5/c1-4-5-2-7(13)10(17)9(14)11(5)19-12(18)6(4)3-8(15)16/h2,17H,3H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H8F2O5/c1-4-5-2-7(13)10(17)9(14)11(5)19-12(18)6(4)3-8(15)16/h2,17H,3H2,1H3,(H,15,16)
AuxInfo	1/1/N:11,1,12,7,2,8,5,10,6,4,3,9,18,19,14,17,16,13,15/E:(15,16)/F:11,1,12,7,2,8,5,10,6,4,3,9,18,19,17,14,16,13,15/rA:27nCCCCCCCCCCCCOOOOOFFHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;d7;s8;;s7;s8s10;d9;d10;s3s9;s4;s10;s5;s6;s1;s11;s11;s11;s12;s12;s16;s17;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.2055,-1.0082,0;2.5998,-1.5032,0;4.3408,-.5059,0;4.3446,1.5014,0;5.2028,-2.0082,0;2.6052,1.5109,0;-.8675,1.5031,0;6.0728,-.5105,0;-.8653,-.5013,0;.8676,2.5138,0;.8677,-.9978,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.0896,-.9383,0;-1.2998,1.2518,0;6.5052,-.7617,0;
Duplicates	CHEMBL108127
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108127.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108127.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108127.sdf