CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194834 (108019)

Formula C₁₁H₁₄O₃

MW 194.23

InChIKey JFNARRJEBQBMJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

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 1.78

logP 2.2427

PSA 46.53

MR 54.862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.90663

PM7_Total_Energy_ev -2426.72309

PM7_Electronic_Energy_ev -14334.53533

PM7_Dipole_Debye 2.19703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev 0.095

PM7_COSMO_Area_square_ang 227.05

PM7_COSMO_Volue_cubic_ang 246.06

PM7_Electron_Affinity_ev -0.095

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.927

PM7_Global_Hardness_ev 4.4635

PM7_Global_Softness_ev 0.2240394309398454

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -1.115875

PM7_Electrophilicity_ev 2.137760977932116

OPENEYE_Name (4-hydroxy-2,3,6-trimethyl-phenyl) acetate

SMILES c1c(c(c(c(c1O)C)C)OC(=O)C)C

Canonical_SMILES CC(=O)Oc1c(C)cc(c(c1C)C)O

InChI 1/C11H14O3/c1-6-5-10(13)7(2)8(3)11(6)14-9(4)12/h5,13H,1-4H3

InChI_3D 1S/C11H14O3/c1-6-5-10(13)7(2)8(3)11(6)14-9(4)12/h5,13H,1-4H3

AuxInfo 1/0/N:8,9,10,11,1,2,3,4,7,5,6,12,13,14/rA:28nCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s2;s3;s4;s7;d7;s5;s6s7;s1;s8;s8;s8;s9;s9;s9;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;-.866,4.2604,0;-2.3856,2.3732,0;1.7328,-.0038,0;1.735,2.0001,0;-.866,5.2604,0;-1.7321,3.7604,0;0,-1,0;0,3.7604,0;-1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.366,5.2604,0;-.366,5.2604,0;-.866,5.7604,0;.433,-1.25,0;

Duplicates ChEBI194834

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194834.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194834.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194834.sdf

Formula	C₁₁H₁₄O₃
MW	194.23
InChIKey	JFNARRJEBQBMJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
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	1.78
logP	2.2427
PSA	46.53
MR	54.862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.90663
PM7_Total_Energy_ev	-2426.72309
PM7_Electronic_Energy_ev	-14334.53533
PM7_Dipole_Debye	2.19703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	0.095
PM7_COSMO_Area_square_ang	227.05
PM7_COSMO_Volue_cubic_ang	246.06
PM7_Electron_Affinity_ev	-0.095
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.927
PM7_Global_Hardness_ev	4.4635
PM7_Global_Softness_ev	0.2240394309398454
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-1.115875
PM7_Electrophilicity_ev	2.137760977932116
OPENEYE_Name	(4-hydroxy-2,3,6-trimethyl-phenyl) acetate
SMILES	c1c(c(c(c(c1O)C)C)OC(=O)C)C
Canonical_SMILES	CC(=O)Oc1c(C)cc(c(c1C)C)O
InChI	1/C11H14O3/c1-6-5-10(13)7(2)8(3)11(6)14-9(4)12/h5,13H,1-4H3
InChI_3D	1S/C11H14O3/c1-6-5-10(13)7(2)8(3)11(6)14-9(4)12/h5,13H,1-4H3
AuxInfo	1/0/N:8,9,10,11,1,2,3,4,7,5,6,12,13,14/rA:28nCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s2;s3;s4;s7;d7;s5;s6s7;s1;s8;s8;s8;s9;s9;s9;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;-.866,4.2604,0;-2.3856,2.3732,0;1.7328,-.0038,0;1.735,2.0001,0;-.866,5.2604,0;-1.7321,3.7604,0;0,-1,0;0,3.7604,0;-1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.366,5.2604,0;-.366,5.2604,0;-.866,5.7604,0;.433,-1.25,0;
Duplicates	ChEBI194834
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194834.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194834.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194834.sdf