CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190790 (104680)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey XNKRFNZHIWVGMZ-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 1.86

logP 2.9219

PSA 66.76

MR 76.4685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.85451

PM7_Total_Energy_ev -3361.76257

PM7_Electronic_Energy_ev -21933.63332

PM7_Dipole_Debye 3.28693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 304.73

PM7_COSMO_Volue_cubic_ang 326.45

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.684904442707707

OPENEYE_Name 1-(4-hydroxy-3-methoxy-phenyl)-3-(2-hydroxyphenyl)propan-1-one

SMILES c1ccc(c(c1)CCC(=O)c2ccc(c(c2)OC)O)O

Canonical_SMILES COc1cc(ccc1O)C(=O)CCc1ccccc1O

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

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

AuxInfo 1/0/N:14,1,2,4,5,15,3,16,6,7,9,8,10,13,11,12,18,17,19,20/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;s8;;s9;s13s15;d13;s10;s11;s12s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;2.6091,4.4988,0;.8675,.4975,0;-.8675,1.5027,0;2.6077,5.4989,0;4.3442,4.4963,0;3.4729,3.995,0;.8675,1.5027,0;0,2.0104,0;3.479,6.0002,0;4.3517,5.5014,0;3.47,2.995,0;5.2199,7.0001,0;1.735,2.0001,0;2.6025,2.4976,0;4.3345,2.4925,0;0,3.0104,0;3.4775,7.0002,0;5.2184,6.0001,0;0,-.5,0;-1.3001,.2469,0;2.1757,4.2495,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1747,5.7489,0;4.7761,4.2444,0;4.7199,7.0009,0;5.7199,6.9994,0;5.2207,7.5001,0;1.9837,1.5664,0;1.4863,2.4339,0;2.3538,2.9313,0;2.8512,2.0638,0;-.433,3.2604,0;3.0442,7.2495,0;

Duplicates ChEBI190790

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190790.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190790.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190790.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	XNKRFNZHIWVGMZ-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	1.86
logP	2.9219
PSA	66.76
MR	76.4685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.85451
PM7_Total_Energy_ev	-3361.76257
PM7_Electronic_Energy_ev	-21933.63332
PM7_Dipole_Debye	3.28693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	304.73
PM7_COSMO_Volue_cubic_ang	326.45
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.684904442707707
OPENEYE_Name	1-(4-hydroxy-3-methoxy-phenyl)-3-(2-hydroxyphenyl)propan-1-one
SMILES	c1ccc(c(c1)CCC(=O)c2ccc(c(c2)OC)O)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)CCc1ccccc1O
InChI	1/C16H16O4/c1-20-16-10-12(7-9-15(16)19)14(18)8-6-11-4-2-3-5-13(11)17/h2-5,7,9-10,17,19H,6,8H2,1H3
InChI_3D	1S/C16H16O4/c1-20-16-10-12(7-9-15(16)19)14(18)8-6-11-4-2-3-5-13(11)17/h2-5,7,9-10,17,19H,6,8H2,1H3
AuxInfo	1/0/N:14,1,2,4,5,15,3,16,6,7,9,8,10,13,11,12,18,17,19,20/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;s8;;s9;s13s15;d13;s10;s11;s12s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;2.6091,4.4988,0;.8675,.4975,0;-.8675,1.5027,0;2.6077,5.4989,0;4.3442,4.4963,0;3.4729,3.995,0;.8675,1.5027,0;0,2.0104,0;3.479,6.0002,0;4.3517,5.5014,0;3.47,2.995,0;5.2199,7.0001,0;1.735,2.0001,0;2.6025,2.4976,0;4.3345,2.4925,0;0,3.0104,0;3.4775,7.0002,0;5.2184,6.0001,0;0,-.5,0;-1.3001,.2469,0;2.1757,4.2495,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1747,5.7489,0;4.7761,4.2444,0;4.7199,7.0009,0;5.7199,6.9994,0;5.2207,7.5001,0;1.9837,1.5664,0;1.4863,2.4339,0;2.3538,2.9313,0;2.8512,2.0638,0;-.433,3.2604,0;3.0442,7.2495,0;
Duplicates	ChEBI190790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190790.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190790.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190790.sdf