CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107839 (8385)

Formula C₁₁H₁₂O₂

MW 176.21

InChIKey WAUKBOOEPYNAGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 2.69

logP 2.4768

PSA 26.3

MR 51.447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.58539

PM7_Total_Energy_ev -2103.14122

PM7_Electronic_Energy_ev -11755.83992

PM7_Dipole_Debye 1.98148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 222

PM7_COSMO_Volue_cubic_ang 230.73

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 9.665

PM7_Global_Hardness_ev 4.8325

PM7_Global_Softness_ev 0.20693222969477496

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -1.208125

PM7_Electrophilicity_ev 2.4413146663217797

OPENEYE_Name [(1~{S})-1-phenylallyl] acetate

SMILES c1ccc(cc1)C(C=C)OC(=O)C

Canonical_SMILES C=C[C@@H](c1ccccc1)OC(=O)C

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

InChI_3D 1S/C11H12O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h3-8,11H,1H2,2H3/t11-/m0/s1

AuxInfo 1/0/N:7,10,8,1,2,3,4,5,9,6,11,12,13/E:(5,6)(7,8)/rA:25cCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s6s8;d9;s9s11;s1;s2;s3;s4;s5;s7;s7;s8;s10;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;0,4.0104,0;-1.5,3.8764,0;-2.5,3.8764,0;0,3.0104,0;-1,4.7425,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,5.0104,0;1.299,4.2604,0;-.433,4.2604,0;-2.5,4.3764,0;-2.5,3.3764,0;-3,3.8764,0;.5,3.0104,0;

Duplicates CHEMBL107839

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107839.sdf

Formula	C₁₁H₁₂O₂
MW	176.21
InChIKey	WAUKBOOEPYNAGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	2.69
logP	2.4768
PSA	26.3
MR	51.447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.58539
PM7_Total_Energy_ev	-2103.14122
PM7_Electronic_Energy_ev	-11755.83992
PM7_Dipole_Debye	1.98148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	222
PM7_COSMO_Volue_cubic_ang	230.73
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	9.665
PM7_Global_Hardness_ev	4.8325
PM7_Global_Softness_ev	0.20693222969477496
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-1.208125
PM7_Electrophilicity_ev	2.4413146663217797
OPENEYE_Name	[(1~{S})-1-phenylallyl] acetate
SMILES	c1ccc(cc1)C(C=C)OC(=O)C
Canonical_SMILES	C=C[C@@H](c1ccccc1)OC(=O)C
InChI	1/C11H12O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h3-8,11H,1H2,2H3
InChI_3D	1S/C11H12O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h3-8,11H,1H2,2H3/t11-/m0/s1
AuxInfo	1/0/N:7,10,8,1,2,3,4,5,9,6,11,12,13/E:(5,6)(7,8)/rA:25cCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s6s8;d9;s9s11;s1;s2;s3;s4;s5;s7;s7;s8;s10;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;0,4.0104,0;-1.5,3.8764,0;-2.5,3.8764,0;0,3.0104,0;-1,4.7425,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,5.0104,0;1.299,4.2604,0;-.433,4.2604,0;-2.5,4.3764,0;-2.5,3.3764,0;-3,3.8764,0;.5,3.0104,0;
Duplicates	CHEMBL107839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107839.sdf