CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107323 (7803)

Formula C₁₀H₆F₂O₃

MW 212.16

InChIKey LLENVBUPWUQAGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.0852

PSA 50.44

MR 49.389

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.07917

PM7_Total_Energy_ev -3125.63972

PM7_Electronic_Energy_ev -15528.37236

PM7_Dipole_Debye 3.90546

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.841

PM7_LUMO_Energy_ev -1.546

PM7_COSMO_Area_square_ang 208.18

PM7_COSMO_Volue_cubic_ang 214.8

PM7_Electron_Affinity_ev 1.546

PM7_Ionization_Energy_ev 9.841

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -5.6935

PM7_Electronigativity_ev 5.6935

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 3.9078893610608803

OPENEYE_Name 6,8-difluoro-7-hydroxy-4-methyl-chromen-2-one

SMILES c1c2c(c(c(c1F)O)F)oc(=O)cc2C

Canonical_SMILES O=c1cc(C)c2c(o1)c(F)c(c(c2)F)O

InChI 1/C10H6F2O3/c1-4-2-7(13)15-10-5(4)3-6(11)9(14)8(10)12/h2-3,14H,1H3

InChI_3D 1S/C10H6F2O3/c1-4-2-7(13)15-10-5(4)3-6(11)9(14)8(10)12/h2-3,14H,1H3

AuxInfo 1/0/N:10,7,1,8,2,5,9,6,4,3,14,15,11,13,12/rA:21nCCCCCCCCCCOOOFFHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2d7;s7;s8;d9;s3s9;s4;s5;s6;s1;s7;s10;s10;s10;s13;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;.868,1.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5998,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8676,2.5138,0;.8677,-.9978,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.2998,1.2518,0;

Duplicates CHEMBL107323

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107323.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107323.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107323.sdf

Formula	C₁₀H₆F₂O₃
MW	212.16
InChIKey	LLENVBUPWUQAGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.0852
PSA	50.44
MR	49.389
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.07917
PM7_Total_Energy_ev	-3125.63972
PM7_Electronic_Energy_ev	-15528.37236
PM7_Dipole_Debye	3.90546
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.841
PM7_LUMO_Energy_ev	-1.546
PM7_COSMO_Area_square_ang	208.18
PM7_COSMO_Volue_cubic_ang	214.8
PM7_Electron_Affinity_ev	1.546
PM7_Ionization_Energy_ev	9.841
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-5.6935
PM7_Electronigativity_ev	5.6935
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	3.9078893610608803
OPENEYE_Name	6,8-difluoro-7-hydroxy-4-methyl-chromen-2-one
SMILES	c1c2c(c(c(c1F)O)F)oc(=O)cc2C
Canonical_SMILES	O=c1cc(C)c2c(o1)c(F)c(c(c2)F)O
InChI	1/C10H6F2O3/c1-4-2-7(13)15-10-5(4)3-6(11)9(14)8(10)12/h2-3,14H,1H3
InChI_3D	1S/C10H6F2O3/c1-4-2-7(13)15-10-5(4)3-6(11)9(14)8(10)12/h2-3,14H,1H3
AuxInfo	1/0/N:10,7,1,8,2,5,9,6,4,3,14,15,11,13,12/rA:21nCCCCCCCCCCOOOFFHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2d7;s7;s8;d9;s3s9;s4;s5;s6;s1;s7;s10;s10;s10;s13;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;.868,1.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5998,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8676,2.5138,0;.8677,-.9978,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.2998,1.2518,0;
Duplicates	CHEMBL107323
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107323.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107323.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107323.sdf