CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8075 (3617)

Formula C₈H₈O₃

MW 152.15

InChIKey LCPDWSOZIOUXRV-BGGKNDAXNA-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 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 0.88

logP 1.15

PSA 46.53

MR 39.5128

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.5141

PM7_Total_Energy_ev -1976.03332

PM7_Electronic_Energy_ev -9171.68813

PM7_Dipole_Debye 2.52641

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -0.072

PM7_COSMO_Area_square_ang 184.15

PM7_COSMO_Volue_cubic_ang 178.11

PM7_Electron_Affinity_ev 0.072

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 9.251

PM7_Global_Hardness_ev 4.6255

PM7_Global_Softness_ev 0.21619284401686303

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -1.156375

PM7_Electrophilicity_ev 2.3853103718516917

OPENEYE_Name 2-phenoxyacetic acid

SMILES c1ccc(cc1)OCC(=O)O

Canonical_SMILES OC(=O)COc1ccccc1

InChI 1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H

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

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10,11/E:(2,3)(4,5)(9,10)/F:1,2,3,4,5,8,6,7,10,9,11/E:(2,3)(4,5)/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s7;s6s8;s1;s2;s3;s4;s5;s8;s8;s10;/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;-2.5981,3.5104,0;0,3.0104,0;0,-.5,0;-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;-3.0311,3.7604,0;

Duplicates ChEBI8075

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8075.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8075.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8075.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	LCPDWSOZIOUXRV-BGGKNDAXNA-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	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	0.88
logP	1.15
PSA	46.53
MR	39.5128
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.5141
PM7_Total_Energy_ev	-1976.03332
PM7_Electronic_Energy_ev	-9171.68813
PM7_Dipole_Debye	2.52641
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-0.072
PM7_COSMO_Area_square_ang	184.15
PM7_COSMO_Volue_cubic_ang	178.11
PM7_Electron_Affinity_ev	0.072
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	9.251
PM7_Global_Hardness_ev	4.6255
PM7_Global_Softness_ev	0.21619284401686303
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-1.156375
PM7_Electrophilicity_ev	2.3853103718516917
OPENEYE_Name	2-phenoxyacetic acid
SMILES	c1ccc(cc1)OCC(=O)O
Canonical_SMILES	OC(=O)COc1ccccc1
InChI	1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10,11/E:(2,3)(4,5)(9,10)/F:1,2,3,4,5,8,6,7,10,9,11/E:(2,3)(4,5)/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s7;s6s8;s1;s2;s3;s4;s5;s8;s8;s10;/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;-2.5981,3.5104,0;0,3.0104,0;0,-.5,0;-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;-3.0311,3.7604,0;
Duplicates	ChEBI8075
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8075.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8075.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8075.sdf