CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI519567 (108764)

Formula C₁₆H₁₄O₄

MW 270.28

InChIKey PACBGANPVNHGNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.0025

PSA 66.76

MR 76.7865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.57863

PM7_Total_Energy_ev -3334.14228

PM7_Electronic_Energy_ev -21043.14715

PM7_Dipole_Debye 3.48778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 300.37

PM7_COSMO_Volue_cubic_ang 322.58

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 2.9971945686712957

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

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

Canonical_SMILES COc1cc(O)ccc1C(=O)/C=C/c1ccc(cc1)O

InChI 1/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3

InChI_3D 1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+

AuxInfo 1/0/N:16,1,2,13,4,5,6,3,14,7,8,10,11,9,15,12,18,19,17,20/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;s9s14;;d15;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-4.0052,0;-.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;-2.601,-2.4949,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-3.4715,-.9974,0;0,-3,0;0,3.0104,0;-4.3279,-4.5141,0;-2.604,-1.4949,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2957,-4.2545,0;-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;-3.7202,-1.4312,0;-3.2228,-.5637,0;-3.9052,-.7487,0;-.433,3.2604,0;-4.762,-4.266,0;

Duplicates ChEBI519567

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000519500-0000519749/ChEBI519567.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000519500-0000519749/ChEBI519567.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000519500-0000519749/ChEBI519567.sdf

Formula	C₁₆H₁₄O₄
MW	270.28
InChIKey	PACBGANPVNHGNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.0025
PSA	66.76
MR	76.7865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.57863
PM7_Total_Energy_ev	-3334.14228
PM7_Electronic_Energy_ev	-21043.14715
PM7_Dipole_Debye	3.48778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	300.37
PM7_COSMO_Volue_cubic_ang	322.58
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	2.9971945686712957
OPENEYE_Name	(~{E})-1-(4-hydroxy-2-methoxy-phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2ccc(cc2OC)O)O
Canonical_SMILES	COc1cc(O)ccc1C(=O)/C=C/c1ccc(cc1)O
InChI	1/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3
InChI_3D	1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+
AuxInfo	1/0/N:16,1,2,13,4,5,6,3,14,7,8,10,11,9,15,12,18,19,17,20/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;s9s14;;d15;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-4.0052,0;-.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;-2.601,-2.4949,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-3.4715,-.9974,0;0,-3,0;0,3.0104,0;-4.3279,-4.5141,0;-2.604,-1.4949,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2957,-4.2545,0;-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;-3.7202,-1.4312,0;-3.2228,-.5637,0;-3.9052,-.7487,0;-.433,3.2604,0;-4.762,-4.266,0;
Duplicates	ChEBI519567
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000519500-0000519749/ChEBI519567.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000519500-0000519749/ChEBI519567.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000519500-0000519749/ChEBI519567.sdf