CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28759_t0 (8391)

Formula C₉H₈O₃

MW 164.16

InChIKey HXUIDZOMTRMIOE-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 1.344

PSA 54.37

MR 43.2153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.58142

PM7_Total_Energy_ev -2099.29093

PM7_Electronic_Energy_ev -10176.16652

PM7_Dipole_Debye 3.95499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.266

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 193.89

PM7_COSMO_Volue_cubic_ang 193.05

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 10.266

PM7_Energy_Gap_ev 9.447

PM7_Global_Hardness_ev 4.7235

PM7_Global_Softness_ev 0.2117074203450831

PM7_Chemical_Potential_ev -5.5425

PM7_Electronigativity_ev 5.5425

PM7_Back_Donation_Energy_ev -1.180875

PM7_Electrophilicity_ev 3.251752540489044

OPENEYE_Name 3-oxo-3-phenyl-propanoic acid

SMILES c1ccc(cc1)C(=O)CC(=O)O

Canonical_SMILES O=C(c1ccccc1)CC(=O)O

InChI 1/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,10,11,12/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,9,6,7,8,10,12,11/E:(2,3)(4,5)/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-3.0311,3.7604,0;

Duplicates ChEBI28759_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28759_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28759_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28759_t0.sdf

Formula	C₉H₈O₃
MW	164.16
InChIKey	HXUIDZOMTRMIOE-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	1.344
PSA	54.37
MR	43.2153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.58142
PM7_Total_Energy_ev	-2099.29093
PM7_Electronic_Energy_ev	-10176.16652
PM7_Dipole_Debye	3.95499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.266
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	193.89
PM7_COSMO_Volue_cubic_ang	193.05
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	10.266
PM7_Energy_Gap_ev	9.447
PM7_Global_Hardness_ev	4.7235
PM7_Global_Softness_ev	0.2117074203450831
PM7_Chemical_Potential_ev	-5.5425
PM7_Electronigativity_ev	5.5425
PM7_Back_Donation_Energy_ev	-1.180875
PM7_Electrophilicity_ev	3.251752540489044
OPENEYE_Name	3-oxo-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)C(=O)CC(=O)O
Canonical_SMILES	O=C(c1ccccc1)CC(=O)O
InChI	1/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,10,11,12/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,9,6,7,8,10,12,11/E:(2,3)(4,5)/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-3.0311,3.7604,0;
Duplicates	ChEBI28759_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28759_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28759_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28759_t0.sdf