CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178331 (94461)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey JGPQAWUEYNNXOH-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 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.7081

PSA 86.99

MR 78.8095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.73116

PM7_Total_Energy_ev -3629.93184

PM7_Electronic_Energy_ev -23134.8656

PM7_Dipole_Debye 4.54762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 307.05

PM7_COSMO_Volue_cubic_ang 325.96

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 2.9914559733460258

OPENEYE_Name (~{E})-1-(2,6-dihydroxy-4-methoxy-phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2c(cc(cc2O)OC)O)O

Canonical_SMILES COc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccc(cc1)O

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

InChI_3D 1S/C16H14O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-9,17,19-20H,1H3/b7-4+

AuxInfo 1/0/N:16,1,2,13,3,4,14,5,6,7,9,10,15,11,12,8,18,17,19,20,21/E:(2,3)(5,6)(8,9)(14,15)(19,20)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;;d15;s9;s11;s12;s10s16;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,-4.5053,0;3.467,-3.0051,0;;1.7321,-3,0;0,2.0104,0;3.4641,-4.0103,0;1.7291,-4.0052,0;2.601,-2.4949,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;4.3235,-5.5141,0;0,-3,0;0,3.0104,0;.8623,-4.5039,0;2.604,-1.4949,0;4.3279,-4.5141,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5936,-5.0053,0;3.9015,-2.7577,0;-.433,-1.25,0;1.299,-1.25,0;3.8235,-5.5119,0;4.8235,-5.5163,0;4.3213,-6.0141,0;-.433,3.2604,0;.4297,-4.2532,0;3.0377,-1.2461,0;

Duplicates ChEBI178331

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178331.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178331.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178331.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	JGPQAWUEYNNXOH-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	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.7081
PSA	86.99
MR	78.8095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.73116
PM7_Total_Energy_ev	-3629.93184
PM7_Electronic_Energy_ev	-23134.8656
PM7_Dipole_Debye	4.54762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	307.05
PM7_COSMO_Volue_cubic_ang	325.96
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	2.9914559733460258
OPENEYE_Name	(~{E})-1-(2,6-dihydroxy-4-methoxy-phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2c(cc(cc2O)OC)O)O
Canonical_SMILES	COc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccc(cc1)O
InChI	1/C16H14O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-9,17,19-20H,1H3
InChI_3D	1S/C16H14O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-9,17,19-20H,1H3/b7-4+
AuxInfo	1/0/N:16,1,2,13,3,4,14,5,6,7,9,10,15,11,12,8,18,17,19,20,21/E:(2,3)(5,6)(8,9)(14,15)(19,20)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;;d15;s9;s11;s12;s10s16;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,-4.5053,0;3.467,-3.0051,0;;1.7321,-3,0;0,2.0104,0;3.4641,-4.0103,0;1.7291,-4.0052,0;2.601,-2.4949,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;4.3235,-5.5141,0;0,-3,0;0,3.0104,0;.8623,-4.5039,0;2.604,-1.4949,0;4.3279,-4.5141,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5936,-5.0053,0;3.9015,-2.7577,0;-.433,-1.25,0;1.299,-1.25,0;3.8235,-5.5119,0;4.8235,-5.5163,0;4.3213,-6.0141,0;-.433,3.2604,0;.4297,-4.2532,0;3.0377,-1.2461,0;
Duplicates	ChEBI178331
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178331.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178331.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178331.sdf