CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28233 (8101)

Formula C₁₃H₁₀O₄

MW 230.22

InChIKey CPEXFJVZFNYXGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

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 1.07

logP 2.0344

PSA 77.76

MR 62.3855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.18355

PM7_Total_Energy_ev -2912.69643

PM7_Electronic_Energy_ev -17342.549

PM7_Dipole_Debye 3.24192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.716

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 240.43

PM7_COSMO_Volue_cubic_ang 259.7

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 9.716

PM7_Energy_Gap_ev 8.96

PM7_Global_Hardness_ev 4.48

PM7_Global_Softness_ev 0.22321428571428573

PM7_Chemical_Potential_ev -5.236

PM7_Electronigativity_ev 5.236

PM7_Back_Donation_Energy_ev -1.12

PM7_Electrophilicity_ev 3.0597875

OPENEYE_Name phenyl-(2,4,6-trihydroxyphenyl)methanone

SMILES c1ccc(cc1)C(=O)c2c(cc(cc2O)O)O

Canonical_SMILES Oc1cc(O)c(c(c1)O)C(=O)c1ccccc1

InChI 1/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H

InChI_3D 1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,11,12,9,13,15,16,17,14/E:(2,3)(4,5)(6,7)(10,11)(15,16)/rA:27nCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s8s9;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,5.7657,0;-2.601,4.2655,0;0,2.0104,0;-.866,4.2604,0;-2.5981,5.2707,0;-.8631,5.2656,0;-1.735,3.7553,0;0,3.7604,0;.866,4.2604,0;-3.4619,5.7745,0;.0037,5.7643,0;-1.738,2.7553,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7276,6.2657,0;-3.0355,4.0181,0;-3.4597,6.2745,0;.4364,5.5136,0;-2.1717,2.5065,0;

Duplicates ChEBI28233

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28233.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28233.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28233.sdf

Formula	C₁₃H₁₀O₄
MW	230.22
InChIKey	CPEXFJVZFNYXGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
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	1.07
logP	2.0344
PSA	77.76
MR	62.3855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.18355
PM7_Total_Energy_ev	-2912.69643
PM7_Electronic_Energy_ev	-17342.549
PM7_Dipole_Debye	3.24192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.716
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	240.43
PM7_COSMO_Volue_cubic_ang	259.7
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	9.716
PM7_Energy_Gap_ev	8.96
PM7_Global_Hardness_ev	4.48
PM7_Global_Softness_ev	0.22321428571428573
PM7_Chemical_Potential_ev	-5.236
PM7_Electronigativity_ev	5.236
PM7_Back_Donation_Energy_ev	-1.12
PM7_Electrophilicity_ev	3.0597875
OPENEYE_Name	phenyl-(2,4,6-trihydroxyphenyl)methanone
SMILES	c1ccc(cc1)C(=O)c2c(cc(cc2O)O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O)C(=O)c1ccccc1
InChI	1/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H
InChI_3D	1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,11,12,9,13,15,16,17,14/E:(2,3)(4,5)(6,7)(10,11)(15,16)/rA:27nCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s8s9;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,5.7657,0;-2.601,4.2655,0;0,2.0104,0;-.866,4.2604,0;-2.5981,5.2707,0;-.8631,5.2656,0;-1.735,3.7553,0;0,3.7604,0;.866,4.2604,0;-3.4619,5.7745,0;.0037,5.7643,0;-1.738,2.7553,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7276,6.2657,0;-3.0355,4.0181,0;-3.4597,6.2745,0;.4364,5.5136,0;-2.1717,2.5065,0;
Duplicates	ChEBI28233
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28233.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28233.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28233.sdf