CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191148 (2533439)

Formula C₁₄H₁₁FO₃

MW 246.24

InChIKey USVKQBUFIUKREN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

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 2.71

logP 2.7709

PSA 46.53

MR 64.7895

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.09369

PM7_Total_Energy_ev -3218.53351

PM7_Electronic_Energy_ev -18714.52729

PM7_Dipole_Debye 0.74392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 264.64

PM7_COSMO_Volue_cubic_ang 280.49

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 8.009

PM7_Global_Hardness_ev 4.0045

PM7_Global_Softness_ev 0.24971906605069297

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -1.001125

PM7_Electrophilicity_ev 3.1071459920089897

OPENEYE_Name (3-fluorophenyl)-(3-hydroxy-4-methoxy-phenyl)methanone

SMILES c1cc(cc(c1)F)C(=O)c2ccc(c(c2)O)OC

Canonical_SMILES COc1ccc(cc1O)C(=O)c1cccc(c1)F

InChI 1/C14H11FO3/c1-18-13-6-5-10(8-12(13)16)14(17)9-3-2-4-11(15)7-9/h2-8,16H,1H3

InChI_3D 1S/C14H11FO3/c1-18-13-6-5-10(8-12(13)16)14(17)9-3-2-4-11(15)7-9/h2-8,16H,1H3

AuxInfo 1/0/N:14,1,2,5,3,4,7,6,9,8,12,11,10,13,18,16,15,17/rA:29nCCCCCCCCCCCCCCOOOFHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2d7;s4;s6d10;d5s7;s8s9;;d13;s11;s10s14;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;/rC:-.8675,.4975,0;;.8642,-2.2538,0;.8584,-3.2538,0;-.8675,1.5027,0;2.5993,-2.2589,0;.8675,1.5027,0;1.7303,-1.7538,0;.8675,.4975,0;1.7275,-3.7589,0;2.6023,-3.264,0;0,2.0104,0;1.7328,-.0038,0;2.5847,-5.2639,0;2.5995,.495,0;3.4669,-3.7665,0;1.7216,-4.7589,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;.4319,-2.0025,0;.4243,-3.5019,0;-1.3012,1.7514,0;3.0323,-2.0089,0;1.3012,1.7514,0;2.8372,-4.8324,0;2.3322,-5.6955,0;3.0162,-5.5165,0;3.9007,-3.5178,0;

Duplicates CHEMBL5191148

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191148.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191148.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191148.sdf

Formula	C₁₄H₁₁FO₃
MW	246.24
InChIKey	USVKQBUFIUKREN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
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	2.71
logP	2.7709
PSA	46.53
MR	64.7895
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.09369
PM7_Total_Energy_ev	-3218.53351
PM7_Electronic_Energy_ev	-18714.52729
PM7_Dipole_Debye	0.74392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	264.64
PM7_COSMO_Volue_cubic_ang	280.49
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	8.009
PM7_Global_Hardness_ev	4.0045
PM7_Global_Softness_ev	0.24971906605069297
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-1.001125
PM7_Electrophilicity_ev	3.1071459920089897
OPENEYE_Name	(3-fluorophenyl)-(3-hydroxy-4-methoxy-phenyl)methanone
SMILES	c1cc(cc(c1)F)C(=O)c2ccc(c(c2)O)OC
Canonical_SMILES	COc1ccc(cc1O)C(=O)c1cccc(c1)F
InChI	1/C14H11FO3/c1-18-13-6-5-10(8-12(13)16)14(17)9-3-2-4-11(15)7-9/h2-8,16H,1H3
InChI_3D	1S/C14H11FO3/c1-18-13-6-5-10(8-12(13)16)14(17)9-3-2-4-11(15)7-9/h2-8,16H,1H3
AuxInfo	1/0/N:14,1,2,5,3,4,7,6,9,8,12,11,10,13,18,16,15,17/rA:29nCCCCCCCCCCCCCCOOOFHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2d7;s4;s6d10;d5s7;s8s9;;d13;s11;s10s14;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;/rC:-.8675,.4975,0;;.8642,-2.2538,0;.8584,-3.2538,0;-.8675,1.5027,0;2.5993,-2.2589,0;.8675,1.5027,0;1.7303,-1.7538,0;.8675,.4975,0;1.7275,-3.7589,0;2.6023,-3.264,0;0,2.0104,0;1.7328,-.0038,0;2.5847,-5.2639,0;2.5995,.495,0;3.4669,-3.7665,0;1.7216,-4.7589,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;.4319,-2.0025,0;.4243,-3.5019,0;-1.3012,1.7514,0;3.0323,-2.0089,0;1.3012,1.7514,0;2.8372,-4.8324,0;2.3322,-5.6955,0;3.0162,-5.5165,0;3.9007,-3.5178,0;
Duplicates	CHEMBL5191148
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191148.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191148.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191148.sdf