CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188929 (103205)

Formula C₁₂H₁₆O₄

MW 224.26

InChIKey NQEKHQQEPLPUST-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.1453

PSA 66.76

MR 61.3135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.90037

PM7_Total_Energy_ev -2871.36846

PM7_Electronic_Energy_ev -17702.19377

PM7_Dipole_Debye 4.4798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 261.56

PM7_COSMO_Volue_cubic_ang 273.42

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.558

PM7_Global_Hardness_ev 4.279

PM7_Global_Softness_ev 0.23369946249123627

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -1.06975

PM7_Electrophilicity_ev 2.859641154475345

OPENEYE_Name 1-[3-(ethoxymethyl)-2,4-dihydroxy-5-methyl-phenyl]ethanone

SMILES c1c(c(c(c(c1C)O)COCC)O)C(=O)C

Canonical_SMILES CCOCc1c(O)c(C)cc(c1O)C(=O)C

InChI 1/C12H16O4/c1-4-16-6-10-11(14)7(2)5-9(8(3)13)12(10)15/h5,14-15H,4,6H2,1-3H3

InChI_3D 1S/C12H16O4/c1-4-16-6-10-11(14)7(2)5-9(8(3)13)12(10)15/h5,14-15H,4,6H2,1-3H3

AuxInfo 1/0/N:10,8,9,12,1,11,3,7,2,4,6,5,13,15,14,16/rA:32nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;s3;s7;;s4;s10;d7;s5;s6;s11s12;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;.866,-1.5,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;-.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;2.6025,2.4976,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI188929

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188929.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188929.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188929.sdf

Formula	C₁₂H₁₆O₄
MW	224.26
InChIKey	NQEKHQQEPLPUST-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.1453
PSA	66.76
MR	61.3135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.90037
PM7_Total_Energy_ev	-2871.36846
PM7_Electronic_Energy_ev	-17702.19377
PM7_Dipole_Debye	4.4798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	261.56
PM7_COSMO_Volue_cubic_ang	273.42
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.558
PM7_Global_Hardness_ev	4.279
PM7_Global_Softness_ev	0.23369946249123627
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-1.06975
PM7_Electrophilicity_ev	2.859641154475345
OPENEYE_Name	1-[3-(ethoxymethyl)-2,4-dihydroxy-5-methyl-phenyl]ethanone
SMILES	c1c(c(c(c(c1C)O)COCC)O)C(=O)C
Canonical_SMILES	CCOCc1c(O)c(C)cc(c1O)C(=O)C
InChI	1/C12H16O4/c1-4-16-6-10-11(14)7(2)5-9(8(3)13)12(10)15/h5,14-15H,4,6H2,1-3H3
InChI_3D	1S/C12H16O4/c1-4-16-6-10-11(14)7(2)5-9(8(3)13)12(10)15/h5,14-15H,4,6H2,1-3H3
AuxInfo	1/0/N:10,8,9,12,1,11,3,7,2,4,6,5,13,15,14,16/rA:32nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;s3;s7;;s4;s10;d7;s5;s6;s11s12;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;.866,-1.5,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;-.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;2.6025,2.4976,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI188929
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188929.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188929.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188929.sdf