CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194789 (107972)

Formula C₁₁H₁₄O₃

MW 194.23

InChIKey DOCCDOCIYYDLGJ-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 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 1.8008

PSA 35.53

MR 53.606

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.28325

PM7_Total_Energy_ev -2425.92703

PM7_Electronic_Energy_ev -13474.49219

PM7_Dipole_Debye 1.91518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev 0.149

PM7_COSMO_Area_square_ang 241.19

PM7_COSMO_Volue_cubic_ang 243.9

PM7_Electron_Affinity_ev -0.149

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 9.065

PM7_Global_Hardness_ev 4.5325

PM7_Global_Softness_ev 0.2206287920573635

PM7_Chemical_Potential_ev -4.3835

PM7_Electronigativity_ev 4.3835

PM7_Back_Donation_Energy_ev -1.133125

PM7_Electrophilicity_ev 2.119699089906233

OPENEYE_Name ethyl 2-(4-methoxyphenyl)acetate

SMILES c1cc(ccc1CC(=O)OCC)OC

Canonical_SMILES CCOC(=O)Cc1ccc(cc1)OC

InChI 1/C11H14O3/c1-3-14-11(12)8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3

InChI_3D 1S/C11H14O3/c1-3-14-11(12)8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3

AuxInfo 1/0/N:8,9,11,1,2,3,4,10,5,6,7,12,13,14/E:(4,5)(6,7)/rA:28nCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;s8;d7;s6s9;s7s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;2.5981,-1.5,0;-.866,3.5104,0;0,-1,0;1.7321,-2,0;-.866,-2.5,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-1.933,0;2.3481,-1.067,0;3.0311,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.4821,-1.567,0;1.9821,-2.433,0;

Duplicates ChEBI194789

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194789.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194789.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194789.sdf

Formula	C₁₁H₁₄O₃
MW	194.23
InChIKey	DOCCDOCIYYDLGJ-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	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	1.8008
PSA	35.53
MR	53.606
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.28325
PM7_Total_Energy_ev	-2425.92703
PM7_Electronic_Energy_ev	-13474.49219
PM7_Dipole_Debye	1.91518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	0.149
PM7_COSMO_Area_square_ang	241.19
PM7_COSMO_Volue_cubic_ang	243.9
PM7_Electron_Affinity_ev	-0.149
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	9.065
PM7_Global_Hardness_ev	4.5325
PM7_Global_Softness_ev	0.2206287920573635
PM7_Chemical_Potential_ev	-4.3835
PM7_Electronigativity_ev	4.3835
PM7_Back_Donation_Energy_ev	-1.133125
PM7_Electrophilicity_ev	2.119699089906233
OPENEYE_Name	ethyl 2-(4-methoxyphenyl)acetate
SMILES	c1cc(ccc1CC(=O)OCC)OC
Canonical_SMILES	CCOC(=O)Cc1ccc(cc1)OC
InChI	1/C11H14O3/c1-3-14-11(12)8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3
InChI_3D	1S/C11H14O3/c1-3-14-11(12)8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3
AuxInfo	1/0/N:8,9,11,1,2,3,4,10,5,6,7,12,13,14/E:(4,5)(6,7)/rA:28nCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;s8;d7;s6s9;s7s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;2.5981,-1.5,0;-.866,3.5104,0;0,-1,0;1.7321,-2,0;-.866,-2.5,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-1.933,0;2.3481,-1.067,0;3.0311,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.4821,-1.567,0;1.9821,-2.433,0;
Duplicates	ChEBI194789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194789.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194789.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194789.sdf