CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106509 (6870)

Formula C₁₁H₁₂O₃

MW 192.21

InChIKey AFWKBSMFXWNGRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

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 1.76

logP 2.003

PSA 46.53

MR 54.862

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.69356

PM7_Total_Energy_ev -2398.06562

PM7_Electronic_Energy_ev -12988.21455

PM7_Dipole_Debye 2.3048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 234.5

PM7_COSMO_Volue_cubic_ang 236.07

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 2.8025287950018556

OPENEYE_Name (~{E})-4-(4-hydroxy-3-methoxy-phenyl)but-3-en-2-one

SMILES c1cc(c(cc1C=CC(=O)C)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)C)ccc1O

InChI 1/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3

InChI_3D 1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+

AuxInfo 1/0/N:10,11,8,7,1,2,3,9,4,5,6,12,13,14/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;s9;;d9;s5;s6s11;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5952,-2.505,0;.866,3.5104,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;

Duplicates CHEMBL106509

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106509.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106509.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106509.sdf

Formula	C₁₁H₁₂O₃
MW	192.21
InChIKey	AFWKBSMFXWNGRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
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	1.76
logP	2.003
PSA	46.53
MR	54.862
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.69356
PM7_Total_Energy_ev	-2398.06562
PM7_Electronic_Energy_ev	-12988.21455
PM7_Dipole_Debye	2.3048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	234.5
PM7_COSMO_Volue_cubic_ang	236.07
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	2.8025287950018556
OPENEYE_Name	(~{E})-4-(4-hydroxy-3-methoxy-phenyl)but-3-en-2-one
SMILES	c1cc(c(cc1C=CC(=O)C)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)C)ccc1O
InChI	1/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3
InChI_3D	1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+
AuxInfo	1/0/N:10,11,8,7,1,2,3,9,4,5,6,12,13,14/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;s9;;d9;s5;s6s11;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5952,-2.505,0;.866,3.5104,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;
Duplicates	CHEMBL106509
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106509.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106509.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106509.sdf