CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107052 (7491)

Formula C₁₂H₈F₂O₅

MW 270.19

InChIKey AIZHVELOTPTXKB-UHFFFAOYNA-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 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 1.25

logP 1.9535

PSA 76.74

MR 60.5095

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.19434

PM7_Total_Energy_ev -3988.76867

PM7_Electronic_Energy_ev -22152.35891

PM7_Dipole_Debye 2.05626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev -1.961

PM7_COSMO_Area_square_ang 262.37

PM7_COSMO_Volue_cubic_ang 272.73

PM7_Electron_Affinity_ev 1.961

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -6.021

PM7_Electronigativity_ev 6.021

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 4.464586330049261

OPENEYE_Name ethyl 6,8-difluoro-7-hydroxy-2-oxo-chromene-3-carboxylate

SMILES c1c2c(c(c(c1F)O)F)oc(=O)c(c2)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cc2cc(F)c(c(c2oc1=O)F)O

InChI 1/C12H8F2O5/c1-2-18-11(16)6-3-5-4-7(13)9(15)8(14)10(5)19-12(6)17/h3-4,15H,2H2,1H3

InChI_3D 1S/C12H8F2O5/c1-2-18-11(16)6-3-5-4-7(13)9(15)8(14)10(5)19-12(6)17/h3-4,15H,2H2,1H3

AuxInfo 1/0/N:11,12,7,1,2,8,5,6,4,3,10,9,18,19,16,14,13,17,15/rA:27nCCCCCCCCCCCCOOOOOFFHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;d7;s8;s8;;s11;d9;d10;s3s9;s4;s10s12;s5;s6;s1;s7;s11;s11;s11;s12;s12;s16;/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;4.3408,-.5059,0;6.9375,-1.0129,0;6.0728,-.5105,0;4.3446,1.5014,0;4.3381,-1.5059,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2081,-.0082,0;-.8653,-.5013,0;.8676,2.5138,0;.8677,-.9978,0;2.6012,-1.0032,0;7.1887,-.5805,0;6.6864,-1.4452,0;7.3699,-1.264,0;5.8217,-.9429,0;6.324,-.0782,0;-1.2998,1.2518,0;

Duplicates CHEMBL107052

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107052.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107052.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107052.sdf

Formula	C₁₂H₈F₂O₅
MW	270.19
InChIKey	AIZHVELOTPTXKB-UHFFFAOYNA-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	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	1.25
logP	1.9535
PSA	76.74
MR	60.5095
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.19434
PM7_Total_Energy_ev	-3988.76867
PM7_Electronic_Energy_ev	-22152.35891
PM7_Dipole_Debye	2.05626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	-1.961
PM7_COSMO_Area_square_ang	262.37
PM7_COSMO_Volue_cubic_ang	272.73
PM7_Electron_Affinity_ev	1.961
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-6.021
PM7_Electronigativity_ev	6.021
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	4.464586330049261
OPENEYE_Name	ethyl 6,8-difluoro-7-hydroxy-2-oxo-chromene-3-carboxylate
SMILES	c1c2c(c(c(c1F)O)F)oc(=O)c(c2)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cc2cc(F)c(c(c2oc1=O)F)O
InChI	1/C12H8F2O5/c1-2-18-11(16)6-3-5-4-7(13)9(15)8(14)10(5)19-12(6)17/h3-4,15H,2H2,1H3
InChI_3D	1S/C12H8F2O5/c1-2-18-11(16)6-3-5-4-7(13)9(15)8(14)10(5)19-12(6)17/h3-4,15H,2H2,1H3
AuxInfo	1/0/N:11,12,7,1,2,8,5,6,4,3,10,9,18,19,16,14,13,17,15/rA:27nCCCCCCCCCCCCOOOOOFFHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;d7;s8;s8;;s11;d9;d10;s3s9;s4;s10s12;s5;s6;s1;s7;s11;s11;s11;s12;s12;s16;/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;4.3408,-.5059,0;6.9375,-1.0129,0;6.0728,-.5105,0;4.3446,1.5014,0;4.3381,-1.5059,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2081,-.0082,0;-.8653,-.5013,0;.8676,2.5138,0;.8677,-.9978,0;2.6012,-1.0032,0;7.1887,-.5805,0;6.6864,-1.4452,0;7.3699,-1.264,0;5.8217,-.9429,0;6.324,-.0782,0;-1.2998,1.2518,0;
Duplicates	CHEMBL107052
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107052.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107052.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107052.sdf