CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188946 (103223)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey KJUFIUUAJYKALT-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 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 2.02

logP 2.6489

PSA 37.3

MR 57.549

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.43407

PM7_Total_Energy_ev -2280.92534

PM7_Electronic_Energy_ev -14092.1947

PM7_Dipole_Debye 3.73827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.117

PM7_COSMO_Area_square_ang 226.36

PM7_COSMO_Volue_cubic_ang 256.46

PM7_Electron_Affinity_ev 0.117

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 9.099

PM7_Global_Hardness_ev 4.5495

PM7_Global_Softness_ev 0.21980437410704473

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.137375

PM7_Electrophilicity_ev 2.3932544510385756

OPENEYE_Name 4-(4-hydroxyphenyl)-4-methyl-pentan-2-one

SMILES c1cc(ccc1C(C)(C)CC(=O)C)O

Canonical_SMILES CC(=O)CC(c1ccc(cc1)O)(C)C

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

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

AuxInfo 1/0/N:8,9,10,1,2,3,4,11,7,5,6,12,13,14/E:(2,3)(4,5)(6,7)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;s7;s5s9s10s11;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3.75,0;.866,-4.25,0;-1,-1.75,0;1,-1.75,0;0,-2.75,0;0,-1.75,0;-.866,-4.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-4.683,0;1.116,-3.817,0;1.299,-4.5,0;-1,-1.25,0;-1,-2.25,0;-1.5,-1.75,0;1,-2.25,0;1,-1.25,0;1.5,-1.75,0;.5,-2.75,0;-.5,-2.75,0;-.433,3.2604,0;

Duplicates ChEBI188946

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188946.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188946.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188946.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	KJUFIUUAJYKALT-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	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	2.02
logP	2.6489
PSA	37.3
MR	57.549
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.43407
PM7_Total_Energy_ev	-2280.92534
PM7_Electronic_Energy_ev	-14092.1947
PM7_Dipole_Debye	3.73827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.117
PM7_COSMO_Area_square_ang	226.36
PM7_COSMO_Volue_cubic_ang	256.46
PM7_Electron_Affinity_ev	0.117
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	9.099
PM7_Global_Hardness_ev	4.5495
PM7_Global_Softness_ev	0.21980437410704473
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.137375
PM7_Electrophilicity_ev	2.3932544510385756
OPENEYE_Name	4-(4-hydroxyphenyl)-4-methyl-pentan-2-one
SMILES	c1cc(ccc1C(C)(C)CC(=O)C)O
Canonical_SMILES	CC(=O)CC(c1ccc(cc1)O)(C)C
InChI	1/C12H16O2/c1-9(13)8-12(2,3)10-4-6-11(14)7-5-10/h4-7,14H,8H2,1-3H3
InChI_3D	1S/C12H16O2/c1-9(13)8-12(2,3)10-4-6-11(14)7-5-10/h4-7,14H,8H2,1-3H3
AuxInfo	1/0/N:8,9,10,1,2,3,4,11,7,5,6,12,13,14/E:(2,3)(4,5)(6,7)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;s7;s5s9s10s11;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3.75,0;.866,-4.25,0;-1,-1.75,0;1,-1.75,0;0,-2.75,0;0,-1.75,0;-.866,-4.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-4.683,0;1.116,-3.817,0;1.299,-4.5,0;-1,-1.25,0;-1,-2.25,0;-1.5,-1.75,0;1,-2.25,0;1,-1.25,0;1.5,-1.75,0;.5,-2.75,0;-.5,-2.75,0;-.433,3.2604,0;
Duplicates	ChEBI188946
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188946.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188946.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188946.sdf