CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19868 (7174)

Formula C₈H₈O₃

MW 152.15

InChIKey UCQUAMAQHHEXGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

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 0.27

logP 1.3004

PSA 57.53

MR 40.6825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.28629

PM7_Total_Energy_ev -1976.26942

PM7_Electronic_Energy_ev -9332.20863

PM7_Dipole_Debye 3.59613

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 179.15

PM7_COSMO_Volue_cubic_ang 177.46

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 2.9207347089384816

OPENEYE_Name 1-(3,4-dihydroxyphenyl)ethanone

SMILES c1cc(c(cc1C(=O)C)O)O

Canonical_SMILES CC(=O)c1ccc(c(c1)O)O

InChI 1/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3

InChI_3D 1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3

AuxInfo 1/0/N:8,1,2,3,7,4,5,6,9,10,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI19868;ChEBI69446

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19868.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19868.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19868.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	UCQUAMAQHHEXGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
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	0.27
logP	1.3004
PSA	57.53
MR	40.6825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.28629
PM7_Total_Energy_ev	-1976.26942
PM7_Electronic_Energy_ev	-9332.20863
PM7_Dipole_Debye	3.59613
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	179.15
PM7_COSMO_Volue_cubic_ang	177.46
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	2.9207347089384816
OPENEYE_Name	1-(3,4-dihydroxyphenyl)ethanone
SMILES	c1cc(c(cc1C(=O)C)O)O
Canonical_SMILES	CC(=O)c1ccc(c(c1)O)O
InChI	1/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
InChI_3D	1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
AuxInfo	1/0/N:8,1,2,3,7,4,5,6,9,10,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI19868;ChEBI69446
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19868.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19868.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19868.sdf