CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178329 (94459)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey GLBWMOHCXNPFLS-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 1.46

logP 2.5621

PSA 83.83

MR 76.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.19814

PM7_Total_Energy_ev -3630.15745

PM7_Electronic_Energy_ev -23702.03927

PM7_Dipole_Debye 7.31486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 303.02

PM7_COSMO_Volue_cubic_ang 326.09

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 2.858353777777778

OPENEYE_Name 1-(2,6-dihydroxy-4-methoxy-phenyl)-3-phenyl-propane-1,3-dione

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

Canonical_SMILES COc1cc(O)c(c(c1)O)C(=O)CC(=O)c1ccccc1

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

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

AuxInfo 1/0/N:15,1,2,3,4,5,6,7,16,8,10,13,11,12,14,9,17,19,20,18,21/E:(3,4)(5,6)(7,8)(13,14)(18,19)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s8;s9;;s13s14;d13;d14;s11;s12;s10s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6041,6.5105,0;-.869,6.5155,0;0,2.0104,0;-1.7321,5.0104,0;-1.741,7.0155,0;-2.6041,5.5104,0;-.8601,5.5104,0;0,3.0104,0;-1.7321,4.0104,0;-2.6136,8.5117,0;-.866,3.5104,0;.866,3.5104,0;-2.5981,3.5104,0;-3.4693,5.0091,0;.0074,5.013,0;-1.7454,8.0155,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0379,6.7592,0;-.4375,6.7681,0;-2.3655,8.9458,0;-2.8617,8.0776,0;-3.0477,8.7598,0;-1.116,3.0774,0;-.616,3.9434,0;-3.4686,4.5091,0;.4397,5.2642,0;

Duplicates ChEBI178329

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178329.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178329.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178329.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	GLBWMOHCXNPFLS-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	1.46
logP	2.5621
PSA	83.83
MR	76.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.19814
PM7_Total_Energy_ev	-3630.15745
PM7_Electronic_Energy_ev	-23702.03927
PM7_Dipole_Debye	7.31486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	303.02
PM7_COSMO_Volue_cubic_ang	326.09
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	2.858353777777778
OPENEYE_Name	1-(2,6-dihydroxy-4-methoxy-phenyl)-3-phenyl-propane-1,3-dione
SMILES	c1ccc(cc1)C(=O)CC(=O)c2c(cc(cc2O)OC)O
Canonical_SMILES	COc1cc(O)c(c(c1)O)C(=O)CC(=O)c1ccccc1
InChI	1/C16H14O5/c1-21-11-7-13(18)16(14(19)8-11)15(20)9-12(17)10-5-3-2-4-6-10/h2-8,18-19H,9H2,1H3
InChI_3D	1S/C16H14O5/c1-21-11-7-13(18)16(14(19)8-11)15(20)9-12(17)10-5-3-2-4-6-10/h2-8,18-19H,9H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,6,7,16,8,10,13,11,12,14,9,17,19,20,18,21/E:(3,4)(5,6)(7,8)(13,14)(18,19)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s8;s9;;s13s14;d13;d14;s11;s12;s10s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6041,6.5105,0;-.869,6.5155,0;0,2.0104,0;-1.7321,5.0104,0;-1.741,7.0155,0;-2.6041,5.5104,0;-.8601,5.5104,0;0,3.0104,0;-1.7321,4.0104,0;-2.6136,8.5117,0;-.866,3.5104,0;.866,3.5104,0;-2.5981,3.5104,0;-3.4693,5.0091,0;.0074,5.013,0;-1.7454,8.0155,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0379,6.7592,0;-.4375,6.7681,0;-2.3655,8.9458,0;-2.8617,8.0776,0;-3.0477,8.7598,0;-1.116,3.0774,0;-.616,3.9434,0;-3.4686,4.5091,0;.4397,5.2642,0;
Duplicates	ChEBI178329
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178329.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178329.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178329.sdf