CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189215 (2531276)

Formula C₁₅H₁₄O₃

MW 242.27

InChIKey YLMBZEATYKUZBO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.9402

PSA 46.53

MR 69.7975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.33717

PM7_Total_Energy_ev -2916.75532

PM7_Electronic_Energy_ev -18244.64654

PM7_Dipole_Debye 4.103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 275.79

PM7_COSMO_Volue_cubic_ang 292.91

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 2.774219582618639

OPENEYE_Name (4-hydroxy-3-methyl-phenyl)-(4-methoxyphenyl)methanone

SMILES c1cc(ccc1C(=O)c2ccc(c(c2)C)O)OC

Canonical_SMILES COc1ccc(cc1)C(=O)c1ccc(c(c1)C)O

InChI 1/C15H14O3/c1-10-9-12(5-8-14(10)16)15(17)11-3-6-13(18-2)7-4-11/h3-9,16H,1-2H3

InChI_3D 1S/C15H14O3/c1-10-9-12(5-8-14(10)16)15(17)11-3-6-13(18-2)7-4-11/h3-9,16H,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,7,10,8,9,11,12,13,17,16,18/E:(3,4)(6,7)/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;s8s9;s10;;d13;s12;s11s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7306,-1.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6012,-2.2501,0;-.8631,-3.25,0;;-.866,-2.25,0;-1.7337,-3.7526,0;0,2.0104,0;-2.6071,-3.2552,0;0,-1.75,0;-1.7307,-4.7526,0;-.866,3.5104,0;.866,-2.25,0;-3.4731,-3.7552,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7299,-1.2475,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,-1.9988,0;-.4297,-3.4994,0;-2.2307,-4.7541,0;-1.2307,-4.7511,0;-1.7292,-5.2526,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.9061,-3.5052,0;

Duplicates CHEMBL5189215

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189215.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189215.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189215.sdf

Formula	C₁₅H₁₄O₃
MW	242.27
InChIKey	YLMBZEATYKUZBO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.9402
PSA	46.53
MR	69.7975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.33717
PM7_Total_Energy_ev	-2916.75532
PM7_Electronic_Energy_ev	-18244.64654
PM7_Dipole_Debye	4.103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	275.79
PM7_COSMO_Volue_cubic_ang	292.91
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	2.774219582618639
OPENEYE_Name	(4-hydroxy-3-methyl-phenyl)-(4-methoxyphenyl)methanone
SMILES	c1cc(ccc1C(=O)c2ccc(c(c2)C)O)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)c1ccc(c(c1)C)O
InChI	1/C15H14O3/c1-10-9-12(5-8-14(10)16)15(17)11-3-6-13(18-2)7-4-11/h3-9,16H,1-2H3
InChI_3D	1S/C15H14O3/c1-10-9-12(5-8-14(10)16)15(17)11-3-6-13(18-2)7-4-11/h3-9,16H,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,7,10,8,9,11,12,13,17,16,18/E:(3,4)(6,7)/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;s8s9;s10;;d13;s12;s11s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7306,-1.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6012,-2.2501,0;-.8631,-3.25,0;;-.866,-2.25,0;-1.7337,-3.7526,0;0,2.0104,0;-2.6071,-3.2552,0;0,-1.75,0;-1.7307,-4.7526,0;-.866,3.5104,0;.866,-2.25,0;-3.4731,-3.7552,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7299,-1.2475,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,-1.9988,0;-.4297,-3.4994,0;-2.2307,-4.7541,0;-1.2307,-4.7511,0;-1.7292,-5.2526,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.9061,-3.5052,0;
Duplicates	CHEMBL5189215
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189215.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189215.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189215.sdf