CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181117 (96798)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey QWQGMMRHTWIOGH-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 -138.33508

PM7_Total_Energy_ev -3212.80555

PM7_Electronic_Energy_ev -20260.37021

PM7_Dipole_Debye 5.44172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 281.96

PM7_COSMO_Volue_cubic_ang 300.82

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 2.9054633718989877

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

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

Canonical_SMILES Oc1cc(O)c(c(c1)O)C(=O)CCc1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,14,15,6,7,9,10,13,11,12,8,17,16,18,19/E:(2,3)(4,5)(8,9)(13,14)(18,19)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;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,.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;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;3.4619,7.0245,0;-.0037,7.0143,0;1.738,4.0053,0;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;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;3.4597,7.5245,0;-.4364,6.7636,0;2.1717,3.7565,0;

Duplicates ChEBI181117

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181117.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181117.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181117.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	QWQGMMRHTWIOGH-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	-138.33508
PM7_Total_Energy_ev	-3212.80555
PM7_Electronic_Energy_ev	-20260.37021
PM7_Dipole_Debye	5.44172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	281.96
PM7_COSMO_Volue_cubic_ang	300.82
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	2.9054633718989877
OPENEYE_Name	3-phenyl-1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(cc2O)O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O)C(=O)CCc1ccccc1
InChI	1/C15H14O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-5,8-9,16,18-19H,6-7H2
InChI_3D	1S/C15H14O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-5,8-9,16,18-19H,6-7H2
AuxInfo	1/0/N:1,2,3,4,5,14,15,6,7,9,10,13,11,12,8,17,16,18,19/E:(2,3)(4,5)(8,9)(13,14)(18,19)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;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,.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;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;3.4619,7.0245,0;-.0037,7.0143,0;1.738,4.0053,0;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;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;3.4597,7.5245,0;-.4364,6.7636,0;2.1717,3.7565,0;
Duplicates	ChEBI181117
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181117.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181117.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181117.sdf