CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179913_s0 (95829)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey JZCCYSDOUYQZMW-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 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 3.15

logP 2.9468

PSA 26.3

MR 56.728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.82875

PM7_Total_Energy_ev -2281.07833

PM7_Electronic_Energy_ev -13795.86344

PM7_Dipole_Debye 1.87861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.696

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 243.7

PM7_COSMO_Volue_cubic_ang 257.07

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 9.696

PM7_Energy_Gap_ev 9.749

PM7_Global_Hardness_ev 4.8745

PM7_Global_Softness_ev 0.20514924607652066

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.218625

PM7_Electrophilicity_ev 2.3845381321161145

OPENEYE_Name [(1~{R})-1-phenylethyl] 2-methylpropanoate

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

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

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

InChI_3D 1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3/t10-/m1/s1

AuxInfo 1/0/N:9,10,8,1,2,3,4,5,12,11,6,7,13,14/E:(1,2)(5,6)(7,8)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s8;s7s9s10;d7;s7s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,3.8764,0;0,4.0104,0;-2.5,2.8764,0;-2.5,4.8764,0;0,3.0104,0;-2.5,3.8764,0;-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;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2,2.8764,0;-3,2.8764,0;-2.5,2.3764,0;-3,4.8764,0;-2,4.8764,0;-2.5,5.3764,0;.5,3.0104,0;-3,3.8764,0;

Duplicates ChEBI179913_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179913_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179913_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179913_s0.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	JZCCYSDOUYQZMW-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	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	3.15
logP	2.9468
PSA	26.3
MR	56.728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.82875
PM7_Total_Energy_ev	-2281.07833
PM7_Electronic_Energy_ev	-13795.86344
PM7_Dipole_Debye	1.87861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.696
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	243.7
PM7_COSMO_Volue_cubic_ang	257.07
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	9.696
PM7_Energy_Gap_ev	9.749
PM7_Global_Hardness_ev	4.8745
PM7_Global_Softness_ev	0.20514924607652066
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.218625
PM7_Electrophilicity_ev	2.3845381321161145
OPENEYE_Name	[(1~{R})-1-phenylethyl] 2-methylpropanoate
SMILES	c1ccc(cc1)C(C)OC(=O)C(C)C
Canonical_SMILES	C[C@H](c1ccccc1)OC(=O)C(C)C
InChI	1/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3
InChI_3D	1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3/t10-/m1/s1
AuxInfo	1/0/N:9,10,8,1,2,3,4,5,12,11,6,7,13,14/E:(1,2)(5,6)(7,8)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s8;s7s9s10;d7;s7s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,3.8764,0;0,4.0104,0;-2.5,2.8764,0;-2.5,4.8764,0;0,3.0104,0;-2.5,3.8764,0;-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;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2,2.8764,0;-3,2.8764,0;-2.5,2.3764,0;-3,4.8764,0;-2,4.8764,0;-2.5,5.3764,0;.5,3.0104,0;-3,3.8764,0;
Duplicates	ChEBI179913_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179913_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179913_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179913_s0.sdf