CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190293 (104389)

Formula C₁₃H₁₄O₄

MW 234.25

InChIKey OLBAYJUQWFSQAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.2657

PSA 52.6

MR 63.546

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.55372

PM7_Total_Energy_ev -2966.50189

PM7_Electronic_Energy_ev -18382.47738

PM7_Dipole_Debye 1.12938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 272.78

PM7_COSMO_Volue_cubic_ang 294.85

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 2.5314577922077923

OPENEYE_Name (2-acetoxy-4-allyl-phenyl) acetate

SMILES c1cc(c(cc1CC=C)OC(=O)C)OC(=O)C

Canonical_SMILES C=CCc1ccc(c(c1)OC(=O)C)OC(=O)C

InChI 1/C13H14O4/c1-4-5-11-6-7-12(16-9(2)14)13(8-11)17-10(3)15/h4,6-8H,1,5H2,2-3H3

InChI_3D 1S/C13H14O4/c1-4-5-11-6-7-12(16-9(2)14)13(8-11)17-10(3)15/h4,6-8H,1,5H2,2-3H3

AuxInfo 1/0/N:7,11,12,8,13,1,2,3,9,10,4,5,6,14,15,16,17/rA:31nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;;s9;s10;s4s8;d9;d10;s5s9;s6s10;s1;s2;s3;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5966,-1.505,0;2.5981,-.505,0;-2.5995,1.4976,0;-.866,3.5104,0;-3.467,1.995,0;-.866,4.5104,0;1.7328,-.0038,0;-2.5966,.4976,0;-1.7321,3.0104,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0293,-1.7556,0;2.1633,-1.7544,0;3.0315,-.2556,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;1.9834,.4289,0;1.4822,-.4364,0;

Duplicates ChEBI190293

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190293.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190293.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190293.sdf

Formula	C₁₃H₁₄O₄
MW	234.25
InChIKey	OLBAYJUQWFSQAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.2657
PSA	52.6
MR	63.546
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.55372
PM7_Total_Energy_ev	-2966.50189
PM7_Electronic_Energy_ev	-18382.47738
PM7_Dipole_Debye	1.12938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	272.78
PM7_COSMO_Volue_cubic_ang	294.85
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	2.5314577922077923
OPENEYE_Name	(2-acetoxy-4-allyl-phenyl) acetate
SMILES	c1cc(c(cc1CC=C)OC(=O)C)OC(=O)C
Canonical_SMILES	C=CCc1ccc(c(c1)OC(=O)C)OC(=O)C
InChI	1/C13H14O4/c1-4-5-11-6-7-12(16-9(2)14)13(8-11)17-10(3)15/h4,6-8H,1,5H2,2-3H3
InChI_3D	1S/C13H14O4/c1-4-5-11-6-7-12(16-9(2)14)13(8-11)17-10(3)15/h4,6-8H,1,5H2,2-3H3
AuxInfo	1/0/N:7,11,12,8,13,1,2,3,9,10,4,5,6,14,15,16,17/rA:31nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;;s9;s10;s4s8;d9;d10;s5s9;s6s10;s1;s2;s3;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5966,-1.505,0;2.5981,-.505,0;-2.5995,1.4976,0;-.866,3.5104,0;-3.467,1.995,0;-.866,4.5104,0;1.7328,-.0038,0;-2.5966,.4976,0;-1.7321,3.0104,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0293,-1.7556,0;2.1633,-1.7544,0;3.0315,-.2556,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;1.9834,.4289,0;1.4822,-.4364,0;
Duplicates	ChEBI190293
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190293.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190293.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190293.sdf