CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107639 (8164)

Formula C₁₃H₁₆O₄

MW 236.27

InChIKey DPZIOGVAJXVGGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.3146

PSA 44.76

MR 65.823

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.59467

PM7_Total_Energy_ev -2992.30499

PM7_Electronic_Energy_ev -18599.02476

PM7_Dipole_Debye 4.52887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 275.75

PM7_COSMO_Volue_cubic_ang 292.96

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 3.0170533507604564

OPENEYE_Name (~{E})-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one

SMILES c1c(cc(c(c1OC)OC)OC)C=CC(=O)C

Canonical_SMILES COc1cc(/C=C/C(=O)C)cc(c1OC)OC

InChI 1/C13H16O4/c1-9(14)5-6-10-7-11(15-2)13(17-4)12(8-10)16-3/h5-8H,1-4H3

InChI_3D 1S/C13H16O4/c1-9(14)5-6-10-7-11(15-2)13(17-4)12(8-10)16-3/h5-8H,1-4H3/b6-5+

AuxInfo 1/0/N:10,11,12,13,8,7,1,2,9,3,4,5,6,14,15,16,17/E:(2,3)(7,8)(11,12)(15,16)/rA:33nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;s9;;;;d9;s4s11;s5s12;s6s13;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-3,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates CHEMBL107639

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107639.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107639.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107639.sdf

Formula	C₁₃H₁₆O₄
MW	236.27
InChIKey	DPZIOGVAJXVGGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.3146
PSA	44.76
MR	65.823
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.59467
PM7_Total_Energy_ev	-2992.30499
PM7_Electronic_Energy_ev	-18599.02476
PM7_Dipole_Debye	4.52887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	275.75
PM7_COSMO_Volue_cubic_ang	292.96
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	3.0170533507604564
OPENEYE_Name	(~{E})-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
SMILES	c1c(cc(c(c1OC)OC)OC)C=CC(=O)C
Canonical_SMILES	COc1cc(/C=C/C(=O)C)cc(c1OC)OC
InChI	1/C13H16O4/c1-9(14)5-6-10-7-11(15-2)13(17-4)12(8-10)16-3/h5-8H,1-4H3
InChI_3D	1S/C13H16O4/c1-9(14)5-6-10-7-11(15-2)13(17-4)12(8-10)16-3/h5-8H,1-4H3/b6-5+
AuxInfo	1/0/N:10,11,12,13,8,7,1,2,9,3,4,5,6,14,15,16,17/E:(2,3)(7,8)(11,12)(15,16)/rA:33nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;s9;;;;d9;s4s11;s5s12;s6s13;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-3,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	CHEMBL107639
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107639.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107639.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107639.sdf