CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179909 (95825)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey FLUWAIIVLCVEKF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

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 2.84

logP 2.5708

PSA 26.3

MR 56.766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.21661

PM7_Total_Energy_ev -2281.23269

PM7_Electronic_Energy_ev -14238.01

PM7_Dipole_Debye 2.06924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev 0.304

PM7_COSMO_Area_square_ang 232.07

PM7_COSMO_Volue_cubic_ang 257.81

PM7_Electron_Affinity_ev -0.304

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 9.75

PM7_Global_Hardness_ev 4.875

PM7_Global_Softness_ev 0.20512820512820512

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -1.21875

PM7_Electrophilicity_ev 2.142978564102564

OPENEYE_Name (1,1-dimethyl-2-phenyl-ethyl) acetate

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

Canonical_SMILES CC(=O)OC(Cc1ccccc1)(C)C

InChI 1/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

InChI_3D 1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

AuxInfo 1/0/N:8,9,10,1,2,3,4,5,11,7,6,12,13,14/E:(2,3)(5,6)(7,8)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s6;s9s10s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,4.8764,0;2.5,4.8764,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1,5.7425,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,5.3764,0;2.5,4.3764,0;3,4.8764,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI179909

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179909.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179909.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179909.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	FLUWAIIVLCVEKF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
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	2.84
logP	2.5708
PSA	26.3
MR	56.766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.21661
PM7_Total_Energy_ev	-2281.23269
PM7_Electronic_Energy_ev	-14238.01
PM7_Dipole_Debye	2.06924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	0.304
PM7_COSMO_Area_square_ang	232.07
PM7_COSMO_Volue_cubic_ang	257.81
PM7_Electron_Affinity_ev	-0.304
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	9.75
PM7_Global_Hardness_ev	4.875
PM7_Global_Softness_ev	0.20512820512820512
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-1.21875
PM7_Electrophilicity_ev	2.142978564102564
OPENEYE_Name	(1,1-dimethyl-2-phenyl-ethyl) acetate
SMILES	c1ccc(cc1)CC(C)(C)OC(=O)C
Canonical_SMILES	CC(=O)OC(Cc1ccccc1)(C)C
InChI	1/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChI_3D	1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
AuxInfo	1/0/N:8,9,10,1,2,3,4,5,11,7,6,12,13,14/E:(2,3)(5,6)(7,8)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s6;s9s10s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,4.8764,0;2.5,4.8764,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1,5.7425,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,5.3764,0;2.5,4.3764,0;3,4.8764,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI179909
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179909.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179909.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179909.sdf