CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180411 (96263)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey DULCUDSUACXJJC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

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 2.19

logP 1.7922

PSA 26.3

MR 47.114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.52067

PM7_Total_Energy_ev -1981.00976

PM7_Electronic_Energy_ev -10409.45644

PM7_Dipole_Debye 2.03981

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.628

PM7_LUMO_Energy_ev 0.121

PM7_COSMO_Area_square_ang 212.51

PM7_COSMO_Volue_cubic_ang 210.85

PM7_Electron_Affinity_ev -0.121

PM7_Ionization_Energy_ev 9.628

PM7_Energy_Gap_ev 9.749

PM7_Global_Hardness_ev 4.8745

PM7_Global_Softness_ev 0.20514924607652066

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.218625

PM7_Electrophilicity_ev 2.3177517950559032

OPENEYE_Name ethyl 2-phenylacetate

SMILES c1ccc(cc1)CC(=O)OCC

Canonical_SMILES CCOC(=O)Cc1ccccc1

InChI 1/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI_3D 1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

AuxInfo 1/0/N:8,10,1,2,3,4,5,9,6,7,11,12/E:(4,5)(6,7)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,3.9434,0;-2.3481,3.0774,0;-3.0311,3.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,3.5774,0;-1.9821,4.4434,0;

Duplicates ChEBI180411

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180411.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	DULCUDSUACXJJC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
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	2.19
logP	1.7922
PSA	26.3
MR	47.114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.52067
PM7_Total_Energy_ev	-1981.00976
PM7_Electronic_Energy_ev	-10409.45644
PM7_Dipole_Debye	2.03981
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.628
PM7_LUMO_Energy_ev	0.121
PM7_COSMO_Area_square_ang	212.51
PM7_COSMO_Volue_cubic_ang	210.85
PM7_Electron_Affinity_ev	-0.121
PM7_Ionization_Energy_ev	9.628
PM7_Energy_Gap_ev	9.749
PM7_Global_Hardness_ev	4.8745
PM7_Global_Softness_ev	0.20514924607652066
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.218625
PM7_Electrophilicity_ev	2.3177517950559032
OPENEYE_Name	ethyl 2-phenylacetate
SMILES	c1ccc(cc1)CC(=O)OCC
Canonical_SMILES	CCOC(=O)Cc1ccccc1
InChI	1/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI_3D	1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
AuxInfo	1/0/N:8,10,1,2,3,4,5,9,6,7,11,12/E:(4,5)(6,7)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,3.9434,0;-2.3481,3.0774,0;-3.0311,3.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,3.5774,0;-1.9821,4.4434,0;
Duplicates	ChEBI180411
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180411.sdf