CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15789 (5178)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey DMOSJPZKOKLUKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.5621

PSA 83.83

MR 76.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.29801

PM7_Total_Energy_ev -3630.03682

PM7_Electronic_Energy_ev -23840.86385

PM7_Dipole_Debye 3.0084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 299.02

PM7_COSMO_Volue_cubic_ang 332.12

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.731485317326119

OPENEYE_Name 1-(4-hydroxy-2-methoxy-phenyl)-3-(4-hydroxyphenyl)propane-1,3-dione

SMILES c1cc(ccc1C(=O)CC(=O)c2ccc(cc2OC)O)O

Canonical_SMILES COc1cc(O)ccc1C(=O)CC(=O)c1ccc(cc1)O

InChI 1/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3

InChI_3D 1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3

AuxInfo 1/0/N:15,1,2,4,5,6,3,7,16,8,10,11,9,13,14,12,19,20,17,18,21/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;s9;;s13s14;d13;d14;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;2.5951,-.4948,0;-.8675,1.5027,0;.8675,1.5027,0;3.4611,.0053,0;4.3331,-1.4949,0;;2.5981,-1.5,0;0,2.0104,0;4.3301,-.4897,0;3.4671,-2.0051,0;0,-1,0;1.7321,-2,0;4.3375,-3.5026,0;.866,-1.5,0;-.866,-1.5,0;1.7321,-3,0;0,3.0104,0;5.1939,.0141,0;3.47,-3.0051,0;-1.3001,.2469,0;1.3001,.2469,0;2.1617,-.2455,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4597,.5053,0;4.7675,-1.7423,0;4.5862,-3.0688,0;4.0888,-3.9363,0;4.7713,-3.7513,0;.616,-1.933,0;1.116,-1.067,0;-.433,3.2604,0;5.628,-.234,0;

Duplicates ChEBI15789

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15789.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15789.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15789.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	DMOSJPZKOKLUKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.5621
PSA	83.83
MR	76.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.29801
PM7_Total_Energy_ev	-3630.03682
PM7_Electronic_Energy_ev	-23840.86385
PM7_Dipole_Debye	3.0084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	299.02
PM7_COSMO_Volue_cubic_ang	332.12
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.731485317326119
OPENEYE_Name	1-(4-hydroxy-2-methoxy-phenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
SMILES	c1cc(ccc1C(=O)CC(=O)c2ccc(cc2OC)O)O
Canonical_SMILES	COc1cc(O)ccc1C(=O)CC(=O)c1ccc(cc1)O
InChI	1/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3
InChI_3D	1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3
AuxInfo	1/0/N:15,1,2,4,5,6,3,7,16,8,10,11,9,13,14,12,19,20,17,18,21/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;s9;;s13s14;d13;d14;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;2.5951,-.4948,0;-.8675,1.5027,0;.8675,1.5027,0;3.4611,.0053,0;4.3331,-1.4949,0;;2.5981,-1.5,0;0,2.0104,0;4.3301,-.4897,0;3.4671,-2.0051,0;0,-1,0;1.7321,-2,0;4.3375,-3.5026,0;.866,-1.5,0;-.866,-1.5,0;1.7321,-3,0;0,3.0104,0;5.1939,.0141,0;3.47,-3.0051,0;-1.3001,.2469,0;1.3001,.2469,0;2.1617,-.2455,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4597,.5053,0;4.7675,-1.7423,0;4.5862,-3.0688,0;4.0888,-3.9363,0;4.7713,-3.7513,0;.616,-1.933,0;1.116,-1.067,0;-.433,3.2604,0;5.628,-.234,0;
Duplicates	ChEBI15789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15789.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15789.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15789.sdf