CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104589 (4769)

Formula C₁₀H₇FO₃

MW 194.16

InChIKey UESQZEFPKCZYBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

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 1.27

logP 1.9461

PSA 50.44

MR 49.431

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.38146

PM7_Total_Energy_ev -2673.82939

PM7_Electronic_Energy_ev -13396.66889

PM7_Dipole_Debye 2.81522

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.629

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 202.85

PM7_COSMO_Volue_cubic_ang 207.84

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 9.629

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -5.476

PM7_Electronigativity_ev 5.476

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 3.6102306766193113

OPENEYE_Name 6-fluoro-7-hydroxy-4-methyl-chromen-2-one

SMILES c1c2c(cc(c1F)O)oc(=O)cc2C

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

InChI 1/C10H7FO3/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,12H,1H3

InChI_3D 1S/C10H7FO3/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,12H,1H3

AuxInfo 1/0/N:10,7,1,2,8,3,6,5,4,9,14,13,11,12/rA:21nCCCCCCCCCCOOOFHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3d7;s7;s8;d9;s4s9;s5;s6;s1;s2;s7;s10;s10;s10;s13;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;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 CHEMBL104589

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104589.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104589.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104589.sdf

Formula	C₁₀H₇FO₃
MW	194.16
InChIKey	UESQZEFPKCZYBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
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	1.27
logP	1.9461
PSA	50.44
MR	49.431
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.38146
PM7_Total_Energy_ev	-2673.82939
PM7_Electronic_Energy_ev	-13396.66889
PM7_Dipole_Debye	2.81522
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.629
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	202.85
PM7_COSMO_Volue_cubic_ang	207.84
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	9.629
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-5.476
PM7_Electronigativity_ev	5.476
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	3.6102306766193113
OPENEYE_Name	6-fluoro-7-hydroxy-4-methyl-chromen-2-one
SMILES	c1c2c(cc(c1F)O)oc(=O)cc2C
Canonical_SMILES	O=c1cc(C)c2c(o1)cc(c(c2)F)O
InChI	1/C10H7FO3/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,12H,1H3
InChI_3D	1S/C10H7FO3/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,12H,1H3
AuxInfo	1/0/N:10,7,1,2,8,3,6,5,4,9,14,13,11,12/rA:21nCCCCCCCCCCOOOFHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3d7;s7;s8;d9;s4s9;s5;s6;s1;s2;s7;s10;s10;s10;s13;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;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	CHEMBL104589
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104589.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104589.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104589.sdf