CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI952 (227)

Formula C₈H₈O₄

MW 168.15

InChIKey CROCAQYJJNCZQH-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 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 0.7249

PSA 77.76

MR 42.0328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.17423

PM7_Total_Energy_ev -2272.22373

PM7_Electronic_Energy_ev -11187.73145

PM7_Dipole_Debye 2.73339

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev -0.184

PM7_COSMO_Area_square_ang 186.18

PM7_COSMO_Volue_cubic_ang 189.76

PM7_Electron_Affinity_ev 0.184

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 9.293

PM7_Global_Hardness_ev 4.6465

PM7_Global_Softness_ev 0.21521575379317767

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -1.161625

PM7_Electrophilicity_ev 2.510893172280211

OPENEYE_Name 2-(2,6-dihydroxyphenyl)acetic acid

SMILES c1cc(c(c(c1)O)CC(=O)O)O

Canonical_SMILES OC(=O)Cc1c(O)cccc1O

InChI 1/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H

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

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,10,11,9,12/E:(2,3)(6,7)(9,10)(11,12)/F:1,2,3,8,4,5,6,7,10,11,12,9/E:(2,3)(6,7)(9,10)/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4s7;d7;s5;s6;s7;s1;s2;s3;s8;s8;s10;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;3.467,1.995,0;1.7328,-.0038,0;0,3.0104,0;2.6054,3.4976,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;3.0392,3.7463,0;

Duplicates ChEBI952

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI952.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	CROCAQYJJNCZQH-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	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	0.7249
PSA	77.76
MR	42.0328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.17423
PM7_Total_Energy_ev	-2272.22373
PM7_Electronic_Energy_ev	-11187.73145
PM7_Dipole_Debye	2.73339
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	-0.184
PM7_COSMO_Area_square_ang	186.18
PM7_COSMO_Volue_cubic_ang	189.76
PM7_Electron_Affinity_ev	0.184
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	9.293
PM7_Global_Hardness_ev	4.6465
PM7_Global_Softness_ev	0.21521575379317767
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-1.161625
PM7_Electrophilicity_ev	2.510893172280211
OPENEYE_Name	2-(2,6-dihydroxyphenyl)acetic acid
SMILES	c1cc(c(c(c1)O)CC(=O)O)O
Canonical_SMILES	OC(=O)Cc1c(O)cccc1O
InChI	1/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H
InChI_3D	1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,10,11,9,12/E:(2,3)(6,7)(9,10)(11,12)/F:1,2,3,8,4,5,6,7,10,11,12,9/E:(2,3)(6,7)(9,10)/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4s7;d7;s5;s6;s7;s1;s2;s3;s8;s8;s10;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;3.467,1.995,0;1.7328,-.0038,0;0,3.0104,0;2.6054,3.4976,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;3.0392,3.7463,0;
Duplicates	ChEBI952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI952.sdf