CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107066 (7506)

Formula C₁₄H₁₂O₃

MW 228.25

InChIKey LEMRHTTWKDVQEI-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

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 2.54

logP 3.106

PSA 46.53

MR 64.5028

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.36089

PM7_Total_Energy_ev -2767.063

PM7_Electronic_Energy_ev -16745.33181

PM7_Dipole_Debye 1.57508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 255.17

PM7_COSMO_Volue_cubic_ang 275.84

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 8.998

PM7_Global_Hardness_ev 4.499

PM7_Global_Softness_ev 0.2222716159146477

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -1.12475

PM7_Electrophilicity_ev 2.4247878417426096

OPENEYE_Name 2-(3-phenoxyphenyl)acetic acid

SMILES c1ccc(cc1)Oc2cccc(c2)CC(=O)O

Canonical_SMILES OC(=O)Cc1cccc(c1)Oc1ccccc1

InChI 1/C14H12O3/c15-14(16)10-11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)/f/h15H

InChI_3D 1S/C14H12O3/c15-14(16)10-11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,10,11,12,13,15,16,17/E:(2,3)(6,7)(15,16)/F:1,2,3,4,5,6,7,8,9,14,10,11,12,13,16,15,17/E:(2,3)(6,7)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10s13;d13;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-4.3435,3.2681,0;-3.4767,3.7668,0;-5.2088,3.7693,0;-4.3449,2.2681,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.2274,3.3335,0;-3.7261,4.2002,0;-4.7783,2.0187,0;

Duplicates CHEMBL107066

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107066.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107066.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107066.sdf

Formula	C₁₄H₁₂O₃
MW	228.25
InChIKey	LEMRHTTWKDVQEI-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
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	2.54
logP	3.106
PSA	46.53
MR	64.5028
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.36089
PM7_Total_Energy_ev	-2767.063
PM7_Electronic_Energy_ev	-16745.33181
PM7_Dipole_Debye	1.57508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	255.17
PM7_COSMO_Volue_cubic_ang	275.84
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	8.998
PM7_Global_Hardness_ev	4.499
PM7_Global_Softness_ev	0.2222716159146477
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-1.12475
PM7_Electrophilicity_ev	2.4247878417426096
OPENEYE_Name	2-(3-phenoxyphenyl)acetic acid
SMILES	c1ccc(cc1)Oc2cccc(c2)CC(=O)O
Canonical_SMILES	OC(=O)Cc1cccc(c1)Oc1ccccc1
InChI	1/C14H12O3/c15-14(16)10-11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)/f/h15H
InChI_3D	1S/C14H12O3/c15-14(16)10-11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,10,11,12,13,15,16,17/E:(2,3)(6,7)(15,16)/F:1,2,3,4,5,6,7,8,9,14,10,11,12,13,16,15,17/E:(2,3)(6,7)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10s13;d13;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-4.3435,3.2681,0;-3.4767,3.7668,0;-5.2088,3.7693,0;-4.3449,2.2681,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.2274,3.3335,0;-3.7261,4.2002,0;-4.7783,2.0187,0;
Duplicates	CHEMBL107066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107066.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107066.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107066.sdf