CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18101 (6824)

Formula C₈H₈O₃

MW 152.15

InChIKey XQXPVVBIMDBYFF-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 1.0193

PSA 57.53

MR 40.0098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.72526

PM7_Total_Energy_ev -1976.81344

PM7_Electronic_Energy_ev -9215.94399

PM7_Dipole_Debye 2.00047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -0.135

PM7_COSMO_Area_square_ang 180.9

PM7_COSMO_Volue_cubic_ang 179.95

PM7_Electron_Affinity_ev 0.135

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 9.172

PM7_Global_Hardness_ev 4.586

PM7_Global_Softness_ev 0.21805494984736154

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.1465

PM7_Electrophilicity_ev 2.429987025730484

OPENEYE_Name 2-(4-hydroxyphenyl)acetic acid

SMILES c1cc(ccc1CC(=O)O)O

Canonical_SMILES OC(=O)Cc1ccc(cc1)O

InChI 1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,10,9,11/E:(1,2)(3,4)(10,11)/F:1,2,3,4,8,5,6,7,10,11,9/E:(1,2)(3,4)/rA:19nCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;d7;s6;s7;s1;s2;s3;s4;s8;s8;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;.866,-3,0;

Duplicates ChEBI18101

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18101.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18101.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18101.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	XQXPVVBIMDBYFF-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	1.0193
PSA	57.53
MR	40.0098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.72526
PM7_Total_Energy_ev	-1976.81344
PM7_Electronic_Energy_ev	-9215.94399
PM7_Dipole_Debye	2.00047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-0.135
PM7_COSMO_Area_square_ang	180.9
PM7_COSMO_Volue_cubic_ang	179.95
PM7_Electron_Affinity_ev	0.135
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	9.172
PM7_Global_Hardness_ev	4.586
PM7_Global_Softness_ev	0.21805494984736154
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.1465
PM7_Electrophilicity_ev	2.429987025730484
OPENEYE_Name	2-(4-hydroxyphenyl)acetic acid
SMILES	c1cc(ccc1CC(=O)O)O
Canonical_SMILES	OC(=O)Cc1ccc(cc1)O
InChI	1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,10,9,11/E:(1,2)(3,4)(10,11)/F:1,2,3,4,8,5,6,7,10,11,9/E:(1,2)(3,4)/rA:19nCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;d7;s6;s7;s1;s2;s3;s4;s8;s8;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;.866,-3,0;
Duplicates	ChEBI18101
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18101.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18101.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18101.sdf