CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104565_s0 (4746)

Formula C₁₅H₁₂O₄

MW 256.26

InChIKey OXEDXEXEXGPMOG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 1.57

logP 2.8043

PSA 66.76

MR 69.5475

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.67167

PM7_Total_Energy_ev -3184.81531

PM7_Electronic_Energy_ev -20397.31253

PM7_Dipole_Debye 1.37812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 267.38

PM7_COSMO_Volue_cubic_ang 289.89

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 2.952319092445088

OPENEYE_Name (2~{R})-7,8-dihydroxy-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2CC(=O)c3ccc(c(c3O2)O)O

Canonical_SMILES O=C1C[C@@H](Oc2c1ccc(c2O)O)c1ccccc1

InChI 1/C15H12O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-7,13,16,18H,8H2

InChI_3D 1S/C15H12O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-7,13,16,18H,8H2/t13-/m1/s1

AuxInfo 1/0/N:1,2,3,5,6,4,7,14,9,8,11,13,15,12,10,18,16,19,17/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;d8;s7;s10d11;s8;s13;s9s14;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s18;s19;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;.868,-.4978,0;4.8112,2.1199,0;3.1825,2.7177,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8676,2.5138,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;.8677,-.9978,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.2998,1.2518,0;.4345,2.7636,0;

Duplicates CHEMBL104565_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104565_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104565_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104565_s0.sdf

Formula	C₁₅H₁₂O₄
MW	256.26
InChIKey	OXEDXEXEXGPMOG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	1.57
logP	2.8043
PSA	66.76
MR	69.5475
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.67167
PM7_Total_Energy_ev	-3184.81531
PM7_Electronic_Energy_ev	-20397.31253
PM7_Dipole_Debye	1.37812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	267.38
PM7_COSMO_Volue_cubic_ang	289.89
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	2.952319092445088
OPENEYE_Name	(2~{R})-7,8-dihydroxy-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3ccc(c(c3O2)O)O
Canonical_SMILES	O=C1C[C@@H](Oc2c1ccc(c2O)O)c1ccccc1
InChI	1/C15H12O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-7,13,16,18H,8H2
InChI_3D	1S/C15H12O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-7,13,16,18H,8H2/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,5,6,4,7,14,9,8,11,13,15,12,10,18,16,19,17/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;d8;s7;s10d11;s8;s13;s9s14;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s18;s19;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;.868,-.4978,0;4.8112,2.1199,0;3.1825,2.7177,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8676,2.5138,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;.8677,-.9978,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.2998,1.2518,0;.4345,2.7636,0;
Duplicates	CHEMBL104565_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104565_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104565_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104565_s0.sdf