CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193439 (106780)

Formula C₈H₈O₄

MW 168.15

InChIKey XIROXSOOOAZHLL-UHFFFAOYNA-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 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 -0.05

logP 1.006

PSA 77.76

MR 42.7055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.49946

PM7_Total_Energy_ev -2271.65016

PM7_Electronic_Energy_ev -11189.28355

PM7_Dipole_Debye 3.7042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 183.1

PM7_COSMO_Volue_cubic_ang 184.09

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 2.97999333525678

OPENEYE_Name 1-(2,3,4-trihydroxyphenyl)ethanone

SMILES c1cc(c(c(c1C(=O)C)O)O)O

Canonical_SMILES CC(=O)c1ccc(c(c1O)O)O

InChI 1/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3

InChI_3D 1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3

AuxInfo 1/0/N:8,1,2,7,3,4,5,6,9,10,11,12/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s7;d7;s4;s5;s6;s1;s2;s8;s8;s8;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.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;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI193439

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193439.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193439.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193439.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	XIROXSOOOAZHLL-UHFFFAOYNA-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	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	-0.05
logP	1.006
PSA	77.76
MR	42.7055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.49946
PM7_Total_Energy_ev	-2271.65016
PM7_Electronic_Energy_ev	-11189.28355
PM7_Dipole_Debye	3.7042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	183.1
PM7_COSMO_Volue_cubic_ang	184.09
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	2.97999333525678
OPENEYE_Name	1-(2,3,4-trihydroxyphenyl)ethanone
SMILES	c1cc(c(c(c1C(=O)C)O)O)O
Canonical_SMILES	CC(=O)c1ccc(c(c1O)O)O
InChI	1/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3
InChI_3D	1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3
AuxInfo	1/0/N:8,1,2,7,3,4,5,6,9,10,11,12/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s7;d7;s4;s5;s6;s1;s2;s8;s8;s8;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.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;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI193439
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193439.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193439.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193439.sdf