CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105450 (5655)

Formula C₁₂H₁₄O₃

MW 206.24

InChIKey XUYBNDHXZMIALN-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 2.5

logP 2.306

PSA 35.53

MR 59.331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.88657

PM7_Total_Energy_ev -2547.58918

PM7_Electronic_Energy_ev -14594.07306

PM7_Dipole_Debye 2.77077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 254.01

PM7_COSMO_Volue_cubic_ang 258

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -4.5915

PM7_Electronigativity_ev 4.5915

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 2.638862467142321

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

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

Canonical_SMILES COc1cc(/C=C/C(=O)C)ccc1OC

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

InChI_3D 1S/C12H14O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)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;;s1d3;s2;s3d5;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,.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;-2.3886,3.3732,0;.866,3.5104,0;3.4634,-1.0063,0;-2.3856,2.3732,0;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;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;

Duplicates CHEMBL105450

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105450.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105450.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105450.sdf

Formula	C₁₂H₁₄O₃
MW	206.24
InChIKey	XUYBNDHXZMIALN-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	2.5
logP	2.306
PSA	35.53
MR	59.331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.88657
PM7_Total_Energy_ev	-2547.58918
PM7_Electronic_Energy_ev	-14594.07306
PM7_Dipole_Debye	2.77077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	254.01
PM7_COSMO_Volue_cubic_ang	258
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-4.5915
PM7_Electronigativity_ev	4.5915
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	2.638862467142321
OPENEYE_Name	(~{E})-4-(3,4-dimethoxyphenyl)but-3-en-2-one
SMILES	c1cc(c(cc1C=CC(=O)C)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)C)ccc1OC
InChI	1/C12H14O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h4-8H,1-3H3
InChI_3D	1S/C12H14O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)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;;s1d3;s2;s3d5;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,.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;-2.3886,3.3732,0;.866,3.5104,0;3.4634,-1.0063,0;-2.3856,2.3732,0;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;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;
Duplicates	CHEMBL105450
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105450.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105450.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105450.sdf