CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193473 (106810)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey XTBIEYNBEUVXRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.6189

PSA 77.76

MR 71.9995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.84925

PM7_Total_Energy_ev -3212.57229

PM7_Electronic_Energy_ev -19936.62659

PM7_Dipole_Debye 2.37308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 283.85

PM7_COSMO_Volue_cubic_ang 300.31

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 3.2579688085425254

OPENEYE_Name 1-(2,5-dihydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one

SMILES c1cc(cc(c1)O)CCC(=O)c2cc(ccc2O)O

Canonical_SMILES Oc1cccc(c1)CCC(=O)c1cc(O)ccc1O

InChI 1/C15H14O4/c16-11-3-1-2-10(8-11)4-6-14(18)13-9-12(17)5-7-15(13)19/h1-3,5,7-9,16-17,19H,4,6H2

InChI_3D 1S/C15H14O4/c16-11-3-1-2-10(8-11)4-6-14(18)13-9-12(17)5-7-15(13)19/h1-3,5,7-9,16-17,19H,4,6H2

AuxInfo 1/0/N:1,2,3,14,4,15,5,7,6,9,11,10,8,13,12,18,17,16,19/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;s4d6;d3s7;s5d8;s8;s9;s13s14;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s17;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.468,-4.0114,0;2.5967,-3.5101,0;4.3332,-2.5076,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;4.3318,-3.5076,0;0,2.0104,0;2.5893,-2.505,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;5.1986,-4.0063,0;0,3.0104,0;1.7225,-2.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.4695,-4.5114,0;2.1648,-3.762,0;4.7662,-2.2575,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;5.6312,-3.7556,0;-.433,3.2604,0;1.2899,-2.257,0;

Duplicates ChEBI193473

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193473.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193473.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193473.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	XTBIEYNBEUVXRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.6189
PSA	77.76
MR	71.9995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.84925
PM7_Total_Energy_ev	-3212.57229
PM7_Electronic_Energy_ev	-19936.62659
PM7_Dipole_Debye	2.37308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	283.85
PM7_COSMO_Volue_cubic_ang	300.31
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	3.2579688085425254
OPENEYE_Name	1-(2,5-dihydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one
SMILES	c1cc(cc(c1)O)CCC(=O)c2cc(ccc2O)O
Canonical_SMILES	Oc1cccc(c1)CCC(=O)c1cc(O)ccc1O
InChI	1/C15H14O4/c16-11-3-1-2-10(8-11)4-6-14(18)13-9-12(17)5-7-15(13)19/h1-3,5,7-9,16-17,19H,4,6H2
InChI_3D	1S/C15H14O4/c16-11-3-1-2-10(8-11)4-6-14(18)13-9-12(17)5-7-15(13)19/h1-3,5,7-9,16-17,19H,4,6H2
AuxInfo	1/0/N:1,2,3,14,4,15,5,7,6,9,11,10,8,13,12,18,17,16,19/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;s4d6;d3s7;s5d8;s8;s9;s13s14;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s17;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.468,-4.0114,0;2.5967,-3.5101,0;4.3332,-2.5076,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;4.3318,-3.5076,0;0,2.0104,0;2.5893,-2.505,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;5.1986,-4.0063,0;0,3.0104,0;1.7225,-2.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.4695,-4.5114,0;2.1648,-3.762,0;4.7662,-2.2575,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;5.6312,-3.7556,0;-.433,3.2604,0;1.2899,-2.257,0;
Duplicates	ChEBI193473
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193473.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193473.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193473.sdf