CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190292 (104388)

Formula C₁₁H₁₂O₂

MW 176.21

InChIKey AXHHVVBUOKYKJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 2.3404

PSA 26.3

MR 52.047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.21136

PM7_Total_Energy_ev -2103.19874

PM7_Electronic_Energy_ev -11384.91317

PM7_Dipole_Debye 1.69249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.408

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 226.18

PM7_COSMO_Volue_cubic_ang 229.36

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 9.408

PM7_Energy_Gap_ev 9.413

PM7_Global_Hardness_ev 4.7065

PM7_Global_Softness_ev 0.21247211303516414

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.176625

PM7_Electrophilicity_ev 2.3482526559014127

OPENEYE_Name (4-allylphenyl) acetate

SMILES c1cc(ccc1CC=C)OC(=O)C

Canonical_SMILES C=CCc1ccc(cc1)OC(=O)C

InChI 1/C11H12O2/c1-3-4-10-5-7-11(8-6-10)13-9(2)12/h3,5-8H,1,4H2,2H3

InChI_3D 1S/C11H12O2/c1-3-4-10-5-7-11(8-6-10)13-9(2)12/h3,5-8H,1,4H2,2H3

AuxInfo 1/0/N:7,10,8,11,1,2,3,4,9,5,6,12,13/E:(5,6)(7,8)/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s5s8;d9;s6s9;s1;s2;s3;s4;s7;s7;s8;s10;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;0,-2,0;-.866,4.2604,0;-1.7321,3.7604,0;0,-1,0;-.866,5.2604,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-3,0;-1.299,-2.25,0;.433,-2.25,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.5,-1,0;-.5,-1,0;

Duplicates ChEBI190292

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190292.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190292.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190292.sdf

Formula	C₁₁H₁₂O₂
MW	176.21
InChIKey	AXHHVVBUOKYKJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	2.3404
PSA	26.3
MR	52.047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.21136
PM7_Total_Energy_ev	-2103.19874
PM7_Electronic_Energy_ev	-11384.91317
PM7_Dipole_Debye	1.69249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.408
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	226.18
PM7_COSMO_Volue_cubic_ang	229.36
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	9.408
PM7_Energy_Gap_ev	9.413
PM7_Global_Hardness_ev	4.7065
PM7_Global_Softness_ev	0.21247211303516414
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.176625
PM7_Electrophilicity_ev	2.3482526559014127
OPENEYE_Name	(4-allylphenyl) acetate
SMILES	c1cc(ccc1CC=C)OC(=O)C
Canonical_SMILES	C=CCc1ccc(cc1)OC(=O)C
InChI	1/C11H12O2/c1-3-4-10-5-7-11(8-6-10)13-9(2)12/h3,5-8H,1,4H2,2H3
InChI_3D	1S/C11H12O2/c1-3-4-10-5-7-11(8-6-10)13-9(2)12/h3,5-8H,1,4H2,2H3
AuxInfo	1/0/N:7,10,8,11,1,2,3,4,9,5,6,12,13/E:(5,6)(7,8)/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s5s8;d9;s6s9;s1;s2;s3;s4;s7;s7;s8;s10;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;0,-2,0;-.866,4.2604,0;-1.7321,3.7604,0;0,-1,0;-.866,5.2604,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-3,0;-1.299,-2.25,0;.433,-2.25,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.5,-1,0;-.5,-1,0;
Duplicates	ChEBI190292
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190292.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190292.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190292.sdf