CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195062 (108257)

Formula C₁₄H₁₂O₃

MW 228.25

InChIKey GRBUVHSYBRTCIB-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

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 2.51

logP 2.9638

PSA 46.53

MR 64.3803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.79569

PM7_Total_Energy_ev -2766.95081

PM7_Electronic_Energy_ev -16082.77963

PM7_Dipole_Debye 2.69

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 263.45

PM7_COSMO_Volue_cubic_ang 273.11

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 3.090426577449437

OPENEYE_Name 4-(phenoxymethyl)benzoic acid

SMILES c1ccc(cc1)OCc2ccc(cc2)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)COc1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,8,9,6,7,4,5,14,11,10,12,13,15,16,17/E:(2,3)(4,5)(6,7)(8,9)(15,16)/F:1,2,3,8,9,6,7,4,5,14,11,10,12,13,16,15,17/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;s11;d13;s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6085,5.5181,0;-3.476,4.0156,0;-1.738,5.0155,0;-2.6055,3.513,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,5.0156,0;-1.7321,4.0104,0;0,2.0104,0;-4.3391,5.5156,0;-.866,3.5104,0;-4.3391,6.5156,0;-5.2052,5.0156,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,6.0181,0;-3.9094,3.7662,0;-1.3057,5.2668,0;-2.607,3.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;-5.6382,5.2656,0;

Duplicates ChEBI195062

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195062.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195062.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195062.sdf

Formula	C₁₄H₁₂O₃
MW	228.25
InChIKey	GRBUVHSYBRTCIB-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
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	2.51
logP	2.9638
PSA	46.53
MR	64.3803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.79569
PM7_Total_Energy_ev	-2766.95081
PM7_Electronic_Energy_ev	-16082.77963
PM7_Dipole_Debye	2.69
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	263.45
PM7_COSMO_Volue_cubic_ang	273.11
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	3.090426577449437
OPENEYE_Name	4-(phenoxymethyl)benzoic acid
SMILES	c1ccc(cc1)OCc2ccc(cc2)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)COc1ccccc1
InChI	1/C14H12O3/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16)/f/h15H
InChI_3D	1S/C14H12O3/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,8,9,6,7,4,5,14,11,10,12,13,15,16,17/E:(2,3)(4,5)(6,7)(8,9)(15,16)/F:1,2,3,8,9,6,7,4,5,14,11,10,12,13,16,15,17/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;s11;d13;s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6085,5.5181,0;-3.476,4.0156,0;-1.738,5.0155,0;-2.6055,3.513,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,5.0156,0;-1.7321,4.0104,0;0,2.0104,0;-4.3391,5.5156,0;-.866,3.5104,0;-4.3391,6.5156,0;-5.2052,5.0156,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,6.0181,0;-3.9094,3.7662,0;-1.3057,5.2668,0;-2.607,3.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;-5.6382,5.2656,0;
Duplicates	ChEBI195062
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195062.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195062.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195062.sdf