CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107518 (8030)

Formula C₁₃H₁₀O₃

MW 214.22

InChIKey RYAQFHLUEMJOMF-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

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 2.46

logP 3.1771

PSA 46.53

MR 59.9173

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.50764

PM7_Total_Energy_ev -2617.09304

PM7_Electronic_Energy_ev -14837.90787

PM7_Dipole_Debye 2.00775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 239.87

PM7_COSMO_Volue_cubic_ang 251.99

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 3.0571193429818515

OPENEYE_Name 4-phenoxybenzoic acid

SMILES c1ccc(cc1)Oc2ccc(cc2)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)Oc1ccccc1

InChI 1/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)/f/h14H

InChI_3D 1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,16/E:(2,3)(4,5)(6,7)(8,9)(14,15)/F:1,2,3,6,7,4,5,8,9,10,11,12,13,15,14,16/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4731,5.7656,0;-3.4731,6.7656,0;-4.3391,5.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-4.7721,5.5156,0;

Duplicates CHEMBL107518

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107518.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107518.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107518.sdf

Formula	C₁₃H₁₀O₃
MW	214.22
InChIKey	RYAQFHLUEMJOMF-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
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	2.46
logP	3.1771
PSA	46.53
MR	59.9173
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.50764
PM7_Total_Energy_ev	-2617.09304
PM7_Electronic_Energy_ev	-14837.90787
PM7_Dipole_Debye	2.00775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	239.87
PM7_COSMO_Volue_cubic_ang	251.99
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	3.0571193429818515
OPENEYE_Name	4-phenoxybenzoic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)Oc1ccccc1
InChI	1/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)/f/h14H
InChI_3D	1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,16/E:(2,3)(4,5)(6,7)(8,9)(14,15)/F:1,2,3,6,7,4,5,8,9,10,11,12,13,15,14,16/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4731,5.7656,0;-3.4731,6.7656,0;-4.3391,5.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-4.7721,5.5156,0;
Duplicates	CHEMBL107518
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107518.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107518.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107518.sdf