CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104812 (5009)

Formula C₁₂H₁₄O₃

MW 206.24

InChIKey ZUTATYBHSGKFPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.306

PSA 35.53

MR 59.331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.38029

PM7_Total_Energy_ev -2547.82689

PM7_Electronic_Energy_ev -14627.49283

PM7_Dipole_Debye 4.64851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 253.42

PM7_COSMO_Volue_cubic_ang 256.76

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.5108555191000703

OPENEYE_Name (~{E})-4-(2,4-dimethoxyphenyl)but-3-en-2-one

SMILES c1cc(cc(c1C=CC(=O)C)OC)OC

Canonical_SMILES COc1cc(OC)ccc1/C=C/C(=O)C

InChI 1/C12H14O3/c1-9(13)4-5-10-6-7-11(14-2)8-12(10)15-3/h4-8H,1-3H3

InChI_3D 1S/C12H14O3/c1-9(13)4-5-10-6-7-11(14-2)8-12(10)15-3/h4-8H,1-3H3/b5-4+

AuxInfo 1/0/N:10,11,12,8,7,1,2,3,9,4,5,6,13,14,15/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;s9;;;d9;s5s11;s6s12;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-3.47,2.995,0;1.7313,-1.0038,0;.866,3.5104,0;-4.3316,1.4925,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-2.97,2.9965,0;-3.97,2.9936,0;-3.4715,3.495,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;

Duplicates CHEMBL104812

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104812.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104812.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104812.sdf

Formula	C₁₂H₁₄O₃
MW	206.24
InChIKey	ZUTATYBHSGKFPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.306
PSA	35.53
MR	59.331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.38029
PM7_Total_Energy_ev	-2547.82689
PM7_Electronic_Energy_ev	-14627.49283
PM7_Dipole_Debye	4.64851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	253.42
PM7_COSMO_Volue_cubic_ang	256.76
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.5108555191000703
OPENEYE_Name	(~{E})-4-(2,4-dimethoxyphenyl)but-3-en-2-one
SMILES	c1cc(cc(c1C=CC(=O)C)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1/C=C/C(=O)C
InChI	1/C12H14O3/c1-9(13)4-5-10-6-7-11(14-2)8-12(10)15-3/h4-8H,1-3H3
InChI_3D	1S/C12H14O3/c1-9(13)4-5-10-6-7-11(14-2)8-12(10)15-3/h4-8H,1-3H3/b5-4+
AuxInfo	1/0/N:10,11,12,8,7,1,2,3,9,4,5,6,13,14,15/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;s9;;;d9;s5s11;s6s12;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-3.47,2.995,0;1.7313,-1.0038,0;.866,3.5104,0;-4.3316,1.4925,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-2.97,2.9965,0;-3.97,2.9936,0;-3.4715,3.495,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;
Duplicates	CHEMBL104812
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104812.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104812.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104812.sdf