CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18131 (6845)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey QIEKMEBGIJSGGB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 2.2591

PSA 94.83

MR 72.421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.32837

PM7_Total_Energy_ev -3480.68502

PM7_Electronic_Energy_ev -21598.83949

PM7_Dipole_Debye 4.48729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 284.01

PM7_COSMO_Volue_cubic_ang 306.79

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -5.3075

PM7_Electronigativity_ev 5.3075

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 3.246462631093696

OPENEYE_Name 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione

SMILES c1cc(ccc1C(=O)CC(=O)c2ccc(cc2O)O)O

Canonical_SMILES Oc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1O)O

InChI 1/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2

InChI_3D 1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2

AuxInfo 1/0/N:1,2,4,5,6,3,7,15,8,10,11,9,13,12,14,18,19,16,20,17/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;s9;s13s14;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.86,-3.5,0;-.8675,1.5027,0;.8675,1.5027,0;.86,-4.5001,0;2.5951,-4.5051,0;;1.7321,-3,0;0,2.0104,0;1.7231,-5.0051,0;2.604,-3.5,0;0,-1,0;1.7321,-2,0;.866,-1.5,0;-.866,-1.5,0;2.5981,-1.5,0;0,3.0104,0;1.7187,-6.0051,0;3.4715,-3.0026,0;-1.3001,.2469,0;1.3001,.2469,0;.4274,-3.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4262,-4.7488,0;3.0266,-4.7577,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;2.1506,-6.257,0;3.473,-2.5026,0;

Duplicates ChEBI18131

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18131.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	QIEKMEBGIJSGGB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	2.2591
PSA	94.83
MR	72.421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.32837
PM7_Total_Energy_ev	-3480.68502
PM7_Electronic_Energy_ev	-21598.83949
PM7_Dipole_Debye	4.48729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	284.01
PM7_COSMO_Volue_cubic_ang	306.79
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-5.3075
PM7_Electronigativity_ev	5.3075
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	3.246462631093696
OPENEYE_Name	1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
SMILES	c1cc(ccc1C(=O)CC(=O)c2ccc(cc2O)O)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1O)O
InChI	1/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2
InChI_3D	1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2
AuxInfo	1/0/N:1,2,4,5,6,3,7,15,8,10,11,9,13,12,14,18,19,16,20,17/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;s9;s13s14;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.86,-3.5,0;-.8675,1.5027,0;.8675,1.5027,0;.86,-4.5001,0;2.5951,-4.5051,0;;1.7321,-3,0;0,2.0104,0;1.7231,-5.0051,0;2.604,-3.5,0;0,-1,0;1.7321,-2,0;.866,-1.5,0;-.866,-1.5,0;2.5981,-1.5,0;0,3.0104,0;1.7187,-6.0051,0;3.4715,-3.0026,0;-1.3001,.2469,0;1.3001,.2469,0;.4274,-3.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4262,-4.7488,0;3.0266,-4.7577,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;2.1506,-6.257,0;3.473,-2.5026,0;
Duplicates	ChEBI18131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18131.sdf