CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28523 (8264)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey MDMCODCJMHTFIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

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 1.98

logP 2.9219

PSA 66.76

MR 76.4685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.9078

PM7_Total_Energy_ev -3362.30349

PM7_Electronic_Energy_ev -22046.32441

PM7_Dipole_Debye 6.0472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 301.86

PM7_COSMO_Volue_cubic_ang 323.5

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 2.764745186455682

OPENEYE_Name 1-(2,6-dihydroxy-4-methoxy-phenyl)-3-phenyl-propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2c(cc(cc2O)OC)O

Canonical_SMILES COc1cc(O)c(c(c1)O)C(=O)CCc1ccccc1

InChI 1/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3

InChI_3D 1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,15,16,6,7,9,10,13,11,12,8,17,18,19,20/E:(3,4)(5,6)(9,10)(14,15)(18,19)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s8;;s9;s13s15;d13;s11;s12;s10s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,7.0157,0;2.601,5.5155,0;.866,5.5104,0;0,2.0104,0;2.5981,6.5207,0;.8631,6.5156,0;1.735,5.0053,0;0,5.0104,0;3.4575,8.0245,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;-.0037,7.0143,0;1.738,4.0053,0;3.4619,7.0245,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7276,7.5157,0;3.0355,5.2681,0;2.9575,8.0223,0;3.9575,8.0267,0;3.4553,8.5245,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.4364,6.7636,0;2.1717,3.7565,0;

Duplicates ChEBI28523

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28523.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28523.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28523.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	MDMCODCJMHTFIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
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	1.98
logP	2.9219
PSA	66.76
MR	76.4685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.9078
PM7_Total_Energy_ev	-3362.30349
PM7_Electronic_Energy_ev	-22046.32441
PM7_Dipole_Debye	6.0472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	301.86
PM7_COSMO_Volue_cubic_ang	323.5
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	2.764745186455682
OPENEYE_Name	1-(2,6-dihydroxy-4-methoxy-phenyl)-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(cc2O)OC)O
Canonical_SMILES	COc1cc(O)c(c(c1)O)C(=O)CCc1ccccc1
InChI	1/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3
InChI_3D	1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,15,16,6,7,9,10,13,11,12,8,17,18,19,20/E:(3,4)(5,6)(9,10)(14,15)(18,19)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s8;;s9;s13s15;d13;s11;s12;s10s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,7.0157,0;2.601,5.5155,0;.866,5.5104,0;0,2.0104,0;2.5981,6.5207,0;.8631,6.5156,0;1.735,5.0053,0;0,5.0104,0;3.4575,8.0245,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;-.0037,7.0143,0;1.738,4.0053,0;3.4619,7.0245,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7276,7.5157,0;3.0355,5.2681,0;2.9575,8.0223,0;3.9575,8.0267,0;3.4553,8.5245,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.4364,6.7636,0;2.1717,3.7565,0;
Duplicates	ChEBI28523
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28523.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28523.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28523.sdf