CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194624 (107798)

Formula C₁₄H₁₂O₃

MW 228.25

InChIKey AQSCHALQLXXKKC-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 -76.52203

PM7_Total_Energy_ev -2767.02598

PM7_Electronic_Energy_ev -16079.20851

PM7_Dipole_Debye 3.14201

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 263.53

PM7_COSMO_Volue_cubic_ang 274.37

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.982

PM7_Global_Hardness_ev 4.491

PM7_Global_Softness_ev 0.22266755733689603

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -1.12275

PM7_Electrophilicity_ev 2.7855715876196836

OPENEYE_Name 4-benzyloxybenzoic acid

SMILES c1ccc(cc1)COc2ccc(cc2)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)OCc1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,14,11,10,12,13,15,16,17/E:(2,3)(4,5)(6,7)(8,9)(15,16)/F:1,2,3,6,7,4,5,8,9,14,11,10,12,13,16,15,17/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;s11;d13;s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;2.61,4.5156,0;1.7425,6.0181,0;-.8675,1.5027,0;.8675,1.5027,0;1.7395,4.013,0;.872,5.5155,0;2.6071,5.5156,0;0,2.0104,0;.866,4.5104,0;3.4731,6.0156,0;0,3.0104,0;4.3391,5.5156,0;3.4731,7.0156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0434,4.2662,0;1.7432,6.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,3.513,0;.4397,5.7668,0;-.5,3.0104,0;.5,3.0104,0;3.9061,7.2656,0;

Duplicates ChEBI194624

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194624.sdf

Formula	C₁₄H₁₂O₃
MW	228.25
InChIKey	AQSCHALQLXXKKC-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	-76.52203
PM7_Total_Energy_ev	-2767.02598
PM7_Electronic_Energy_ev	-16079.20851
PM7_Dipole_Debye	3.14201
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	263.53
PM7_COSMO_Volue_cubic_ang	274.37
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.982
PM7_Global_Hardness_ev	4.491
PM7_Global_Softness_ev	0.22266755733689603
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-1.12275
PM7_Electrophilicity_ev	2.7855715876196836
OPENEYE_Name	4-benzyloxybenzoic acid
SMILES	c1ccc(cc1)COc2ccc(cc2)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)OCc1ccccc1
InChI	1/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)/f/h15H
InChI_3D	1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,14,11,10,12,13,15,16,17/E:(2,3)(4,5)(6,7)(8,9)(15,16)/F:1,2,3,6,7,4,5,8,9,14,11,10,12,13,16,15,17/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;s11;d13;s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;2.61,4.5156,0;1.7425,6.0181,0;-.8675,1.5027,0;.8675,1.5027,0;1.7395,4.013,0;.872,5.5155,0;2.6071,5.5156,0;0,2.0104,0;.866,4.5104,0;3.4731,6.0156,0;0,3.0104,0;4.3391,5.5156,0;3.4731,7.0156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0434,4.2662,0;1.7432,6.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,3.513,0;.4397,5.7668,0;-.5,3.0104,0;.5,3.0104,0;3.9061,7.2656,0;
Duplicates	ChEBI194624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194624.sdf