CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107800 (8348)

Formula C₁₁H₁₂O₃

MW 192.21

InChIKey BWJQTZKTOVCXOW-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 -83.51499

PM7_Total_Energy_ev -2398.06435

PM7_Electronic_Energy_ev -12887.19464

PM7_Dipole_Debye 3.58374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 234.93

PM7_COSMO_Volue_cubic_ang 236.49

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 2.8033386256512034

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

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

Canonical_SMILES COc1ccc(cc1O)/C=C/C(=O)C

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

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

AuxInfo 1/0/N:10,11,8,7,1,2,3,9,4,6,5,12,13,14/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;s9;;d9;s6;s5s11;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;-2.3886,3.3732,0;3.4634,-1.0063,0;0,3.0104,0;-2.3856,2.3732,0;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;.433,3.2604,0;

Duplicates CHEMBL107800

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107800.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107800.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107800.sdf

Formula	C₁₁H₁₂O₃
MW	192.21
InChIKey	BWJQTZKTOVCXOW-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	-83.51499
PM7_Total_Energy_ev	-2398.06435
PM7_Electronic_Energy_ev	-12887.19464
PM7_Dipole_Debye	3.58374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	234.93
PM7_COSMO_Volue_cubic_ang	236.49
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	2.8033386256512034
OPENEYE_Name	(~{E})-4-(3-hydroxy-4-methoxy-phenyl)but-3-en-2-one
SMILES	c1cc(c(cc1C=CC(=O)C)O)OC
Canonical_SMILES	COc1ccc(cc1O)/C=C/C(=O)C
InChI	1/C11H12O3/c1-8(12)3-4-9-5-6-11(14-2)10(13)7-9/h3-7,13H,1-2H3
InChI_3D	1S/C11H12O3/c1-8(12)3-4-9-5-6-11(14-2)10(13)7-9/h3-7,13H,1-2H3/b4-3+
AuxInfo	1/0/N:10,11,8,7,1,2,3,9,4,6,5,12,13,14/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;s9;;d9;s6;s5s11;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;-2.3886,3.3732,0;3.4634,-1.0063,0;0,3.0104,0;-2.3856,2.3732,0;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;.433,3.2604,0;
Duplicates	CHEMBL107800
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107800.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107800.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107800.sdf