CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188321 (2530292)

Formula C₁₄H₁₁FO₃

MW 246.24

InChIKey GGBQODRTSOXVOK-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

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 3.07

logP 3.3576

PSA 46.53

MR 65.3803

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.69769

PM7_Total_Energy_ev -3219.02871

PM7_Electronic_Energy_ev -18676.93186

PM7_Dipole_Debye 4.85449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 265.07

PM7_COSMO_Volue_cubic_ang 282.84

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 2.9923183395004624

OPENEYE_Name 4-[2-(fluoromethoxy)phenyl]benzoic acid

SMILES c1ccc(c(c1)c2ccc(cc2)C(=O)O)OCF

Canonical_SMILES FCOc1ccccc1c1ccc(cc1)C(=O)O

InChI 1/C14H11FO3/c15-9-18-13-4-2-1-3-12(13)10-5-7-11(8-6-10)14(16)17/h1-8H,9H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H11FO3/c15-9-18-13-4-2-1-3-12(13)10-5-7-11(8-6-10)14(16)17/h1-8H,9H2,(H,16,17)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,14,9,11,10,12,13,18,15,16,17/E:(5,6)(7,8)(16,17)/F:1,2,3,8,4,5,6,7,14,9,11,10,12,13,18,16,15,17/E:(5,6)(7,8)/rA:29nCCCCCCCCCCCCCCOOOFHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;s11;;d13;s13;s12s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;0,2.0104,0;4.3465,3.4976,0;-.866,3.5104,0;5.2111,2.9951,0;4.3495,4.4976,0;0,3.0104,0;-1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;2.6071,4.0002,0;3.9016,1.7425,0;-1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;4.7832,4.7464,0;

Duplicates CHEMBL5188321

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188321.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188321.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188321.sdf

Formula	C₁₄H₁₁FO₃
MW	246.24
InChIKey	GGBQODRTSOXVOK-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
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	3.07
logP	3.3576
PSA	46.53
MR	65.3803
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.69769
PM7_Total_Energy_ev	-3219.02871
PM7_Electronic_Energy_ev	-18676.93186
PM7_Dipole_Debye	4.85449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	265.07
PM7_COSMO_Volue_cubic_ang	282.84
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	2.9923183395004624
OPENEYE_Name	4-[2-(fluoromethoxy)phenyl]benzoic acid
SMILES	c1ccc(c(c1)c2ccc(cc2)C(=O)O)OCF
Canonical_SMILES	FCOc1ccccc1c1ccc(cc1)C(=O)O
InChI	1/C14H11FO3/c15-9-18-13-4-2-1-3-12(13)10-5-7-11(8-6-10)14(16)17/h1-8H,9H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H11FO3/c15-9-18-13-4-2-1-3-12(13)10-5-7-11(8-6-10)14(16)17/h1-8H,9H2,(H,16,17)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,14,9,11,10,12,13,18,15,16,17/E:(5,6)(7,8)(16,17)/F:1,2,3,8,4,5,6,7,14,9,11,10,12,13,18,16,15,17/E:(5,6)(7,8)/rA:29nCCCCCCCCCCCCCCOOOFHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;s11;;d13;s13;s12s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;0,2.0104,0;4.3465,3.4976,0;-.866,3.5104,0;5.2111,2.9951,0;4.3495,4.4976,0;0,3.0104,0;-1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;2.6071,4.0002,0;3.9016,1.7425,0;-1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;4.7832,4.7464,0;
Duplicates	CHEMBL5188321
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188321.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188321.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188321.sdf