CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183278 (98102)

Formula C₁₆H₂₄O₂

MW 248.36

InChIKey WGJPGMJLARWHRK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.1898

PSA 37.3

MR 77.1995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.78955

PM7_Total_Energy_ev -2880.71946

PM7_Electronic_Energy_ev -21527.82772

PM7_Dipole_Debye 2.70572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 291.91

PM7_COSMO_Volue_cubic_ang 336.69

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.844

PM7_Global_Hardness_ev 4.422

PM7_Global_Softness_ev 0.2261420171867933

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -1.1055

PM7_Electrophilicity_ev 2.593229421076436

OPENEYE_Name 1-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)ethanone

SMILES c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C(=O)C

Canonical_SMILES CC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

InChI 1/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3

InChI_3D 1S/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3

AuxInfo 1/0/N:8,9,10,11,12,13,14,1,2,7,3,4,5,6,15,16,17,18/E:(2,3,4,5,6,7)(8,9)(12,13)(15,16)/rA:42nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s7;;;;;;;s4s9s10s11;s5s12s13s14;d7;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-1.735,2.0001,0;1.735,2.0001,0;-.866,-1.5,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.433,4.0104,0;

Duplicates ChEBI183278

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183278.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183278.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183278.sdf

Formula	C₁₆H₂₄O₂
MW	248.36
InChIKey	WGJPGMJLARWHRK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.1898
PSA	37.3
MR	77.1995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.78955
PM7_Total_Energy_ev	-2880.71946
PM7_Electronic_Energy_ev	-21527.82772
PM7_Dipole_Debye	2.70572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	291.91
PM7_COSMO_Volue_cubic_ang	336.69
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.844
PM7_Global_Hardness_ev	4.422
PM7_Global_Softness_ev	0.2261420171867933
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-1.1055
PM7_Electrophilicity_ev	2.593229421076436
OPENEYE_Name	1-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)ethanone
SMILES	c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C(=O)C
Canonical_SMILES	CC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI	1/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3
InChI_3D	1S/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3
AuxInfo	1/0/N:8,9,10,11,12,13,14,1,2,7,3,4,5,6,15,16,17,18/E:(2,3,4,5,6,7)(8,9)(12,13)(15,16)/rA:42nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s7;;;;;;;s4s9s10s11;s5s12s13s14;d7;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-1.735,2.0001,0;1.735,2.0001,0;-.866,-1.5,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.433,4.0104,0;
Duplicates	ChEBI183278
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183278.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183278.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183278.sdf