CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178321 (94450)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey DGUBZDXYXXUHTJ-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 -150.73843

PM7_Total_Energy_ev -3629.93877

PM7_Electronic_Energy_ev -23033.36472

PM7_Dipole_Debye 6.34104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 309.38

PM7_COSMO_Volue_cubic_ang 328.04

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 2.948186946231339

OPENEYE_Name (~{E})-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

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

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1O)O

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

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

AuxInfo 1/0/N:16,1,2,13,3,4,14,5,6,7,10,9,15,11,12,8,18,17,19,20,21/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;s10;s11;s12;s9s16;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;-.866,3.5104,0;0,-3,0;4.3279,-4.5141,0;.8623,-4.5039,0;2.604,-1.4949,0;0,3.0104,0;-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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;4.3257,-5.0141,0;.4297,-4.2532,0;3.0377,-1.2461,0;

Duplicates ChEBI178321

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178321.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178321.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178321.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	DGUBZDXYXXUHTJ-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	-150.73843
PM7_Total_Energy_ev	-3629.93877
PM7_Electronic_Energy_ev	-23033.36472
PM7_Dipole_Debye	6.34104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	309.38
PM7_COSMO_Volue_cubic_ang	328.04
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	2.948186946231339
OPENEYE_Name	(~{E})-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2c(cc(cc2O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1O)O
InChI	1/C16H14O5/c1-21-12-5-2-10(3-6-12)4-7-13(18)16-14(19)8-11(17)9-15(16)20/h2-9,17,19-20H,1H3
InChI_3D	1S/C16H14O5/c1-21-12-5-2-10(3-6-12)4-7-13(18)16-14(19)8-11(17)9-15(16)20/h2-9,17,19-20H,1H3/b7-4+
AuxInfo	1/0/N:16,1,2,13,3,4,14,5,6,7,10,9,15,11,12,8,18,17,19,20,21/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;s10;s11;s12;s9s16;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;-.866,3.5104,0;0,-3,0;4.3279,-4.5141,0;.8623,-4.5039,0;2.604,-1.4949,0;0,3.0104,0;-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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;4.3257,-5.0141,0;.4297,-4.2532,0;3.0377,-1.2461,0;
Duplicates	ChEBI178321
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178321.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178321.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178321.sdf