CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185847 (100431)

Formula C₁₄H₂₀O₂

MW 220.31

InChIKey SHSGYHAHMQLYRB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

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 3.69

logP 3.351

PSA 26.3

MR 66.38

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.82129

PM7_Total_Energy_ev -2581.12232

PM7_Electronic_Energy_ev -17523.59757

PM7_Dipole_Debye 1.88097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev 0.328

PM7_COSMO_Area_square_ang 269.66

PM7_COSMO_Volue_cubic_ang 303.8

PM7_Electron_Affinity_ev -0.328

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 9.751

PM7_Global_Hardness_ev 4.8755

PM7_Global_Softness_ev 0.20510716849553892

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.218875

PM7_Electrophilicity_ev 2.120783124807712

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

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

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

InChI 1/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3

InChI_3D 1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3

AuxInfo 1/0/N:8,9,10,13,1,2,3,12,4,5,11,6,7,14,15,16/E:(2,3)(6,7)(9,10)/rA:36nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7;s8s12;s9s10s11;d7;s7s14;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,4.8764,0;4.5,4.8764,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;2.5,4.8764,0;3.5,4.8764,0;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;4.5,5.3764,0;4.5,4.3764,0;5,4.8764,0;-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;2.5,5.3764,0;2.5,4.3764,0;3.5,4.3764,0;3.5,5.3764,0;

Duplicates ChEBI185847

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185847.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185847.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185847.sdf

Formula	C₁₄H₂₀O₂
MW	220.31
InChIKey	SHSGYHAHMQLYRB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
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	3.69
logP	3.351
PSA	26.3
MR	66.38
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.82129
PM7_Total_Energy_ev	-2581.12232
PM7_Electronic_Energy_ev	-17523.59757
PM7_Dipole_Debye	1.88097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	0.328
PM7_COSMO_Area_square_ang	269.66
PM7_COSMO_Volue_cubic_ang	303.8
PM7_Electron_Affinity_ev	-0.328
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	9.751
PM7_Global_Hardness_ev	4.8755
PM7_Global_Softness_ev	0.20510716849553892
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.218875
PM7_Electrophilicity_ev	2.120783124807712
OPENEYE_Name	(1,1-dimethyl-2-phenyl-ethyl) butanoate
SMILES	c1ccc(cc1)CC(C)(C)OC(=O)CCC
Canonical_SMILES	CCCC(=O)OC(Cc1ccccc1)(C)C
InChI	1/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
InChI_3D	1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
AuxInfo	1/0/N:8,9,10,13,1,2,3,12,4,5,11,6,7,14,15,16/E:(2,3)(6,7)(9,10)/rA:36nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7;s8s12;s9s10s11;d7;s7s14;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,4.8764,0;4.5,4.8764,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;2.5,4.8764,0;3.5,4.8764,0;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;4.5,5.3764,0;4.5,4.3764,0;5,4.8764,0;-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;2.5,5.3764,0;2.5,4.3764,0;3.5,4.3764,0;3.5,5.3764,0;
Duplicates	ChEBI185847
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185847.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185847.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185847.sdf