CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1881 (410)

Formula C₈H₈O₄

MW 168.15

InChIKey PKGWLCZTTHWKIZ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 0.8556

PSA 66.76

MR 41.5358

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.08259

PM7_Total_Energy_ev -2271.38009

PM7_Electronic_Energy_ev -10683.40193

PM7_Dipole_Debye 1.16986

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 193.94

PM7_COSMO_Volue_cubic_ang 189.42

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -4.638

PM7_Electronigativity_ev 4.638

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 2.500702627295978

OPENEYE_Name 2-(4-hydroxyphenoxy)acetic acid

SMILES c1cc(ccc1O)OCC(=O)O

Canonical_SMILES OC(=O)COc1ccc(cc1)O

InChI 1/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,10,9,11,12/E:(1,2)(3,4)(10,11)/F:1,2,3,4,8,5,6,7,10,11,9,12/E:(1,2)(3,4)/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s5;s7;s6s8;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;-1.7321,4.0104,0;-.866,3.5104,0;-1.7321,5.0104,0;0,-1,0;-2.5981,3.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;.433,-1.25,0;-3.0311,3.7604,0;

Duplicates ChEBI1881

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1881.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1881.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1881.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	PKGWLCZTTHWKIZ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	0.8556
PSA	66.76
MR	41.5358
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.08259
PM7_Total_Energy_ev	-2271.38009
PM7_Electronic_Energy_ev	-10683.40193
PM7_Dipole_Debye	1.16986
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	193.94
PM7_COSMO_Volue_cubic_ang	189.42
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-4.638
PM7_Electronigativity_ev	4.638
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	2.500702627295978
OPENEYE_Name	2-(4-hydroxyphenoxy)acetic acid
SMILES	c1cc(ccc1O)OCC(=O)O
Canonical_SMILES	OC(=O)COc1ccc(cc1)O
InChI	1/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,10,9,11,12/E:(1,2)(3,4)(10,11)/F:1,2,3,4,8,5,6,7,10,11,9,12/E:(1,2)(3,4)/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s5;s7;s6s8;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;-1.7321,4.0104,0;-.866,3.5104,0;-1.7321,5.0104,0;0,-1,0;-2.5981,3.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;.433,-1.25,0;-3.0311,3.7604,0;
Duplicates	ChEBI1881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1881.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1881.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1881.sdf