CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193192_s0 (106570)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey OWSFIUZTKKLFFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 1.4047

PSA 57.53

MR 49.2138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.91318

PM7_Total_Energy_ev -2276.39121

PM7_Electronic_Energy_ev -12169.49093

PM7_Dipole_Debye 3.68923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -0.07

PM7_COSMO_Area_square_ang 216.12

PM7_COSMO_Volue_cubic_ang 222.22

PM7_Electron_Affinity_ev 0.07

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 9.16

PM7_Global_Hardness_ev 4.58

PM7_Global_Softness_ev 0.2183406113537118

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -1.145

PM7_Electrophilicity_ev 2.3605349344978164

OPENEYE_Name (4~{S})-4-hydroxy-4-(4-hydroxyphenyl)butan-2-one

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

Canonical_SMILES O[C@H](c1ccc(cc1)O)CC(=O)C

InChI 1/C10H12O3/c1-7(11)6-10(13)8-2-4-9(12)5-3-8/h2-5,10,12-13H,6H2,1H3

InChI_3D 1S/C10H12O3/c1-7(11)6-10(13)8-2-4-9(12)5-3-8/h2-5,10,12-13H,6H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:8,1,2,3,4,9,7,5,6,10,11,12,13/E:(2,3)(4,5)/rA:25cCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s5s9;d7;s6;s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;.866,-3.5,0;0,-2,0;0,-1,0;-.866,-3.5,0;0,3.0104,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;.5,-2,0;-.5,-2,0;.5,-1,0;-.433,3.2604,0;-1.25,-1.433,0;

Duplicates ChEBI193192_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193192_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193192_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193192_s0.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	OWSFIUZTKKLFFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	1.4047
PSA	57.53
MR	49.2138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.91318
PM7_Total_Energy_ev	-2276.39121
PM7_Electronic_Energy_ev	-12169.49093
PM7_Dipole_Debye	3.68923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-0.07
PM7_COSMO_Area_square_ang	216.12
PM7_COSMO_Volue_cubic_ang	222.22
PM7_Electron_Affinity_ev	0.07
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	9.16
PM7_Global_Hardness_ev	4.58
PM7_Global_Softness_ev	0.2183406113537118
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-1.145
PM7_Electrophilicity_ev	2.3605349344978164
OPENEYE_Name	(4~{S})-4-hydroxy-4-(4-hydroxyphenyl)butan-2-one
SMILES	c1cc(ccc1C(CC(=O)C)O)O
Canonical_SMILES	O[C@H](c1ccc(cc1)O)CC(=O)C
InChI	1/C10H12O3/c1-7(11)6-10(13)8-2-4-9(12)5-3-8/h2-5,10,12-13H,6H2,1H3
InChI_3D	1S/C10H12O3/c1-7(11)6-10(13)8-2-4-9(12)5-3-8/h2-5,10,12-13H,6H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:8,1,2,3,4,9,7,5,6,10,11,12,13/E:(2,3)(4,5)/rA:25cCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s5s9;d7;s6;s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;.866,-3.5,0;0,-2,0;0,-1,0;-.866,-3.5,0;0,3.0104,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;.5,-2,0;-.5,-2,0;.5,-1,0;-.433,3.2604,0;-1.25,-1.433,0;
Duplicates	ChEBI193192_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193192_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193192_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193192_s0.sdf