CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193980_s0 (107317)

Formula C₁₁H₁₄O₂

MW 178.23

InChIKey DNRMAAJDFACPOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.5691

PSA 37.3

MR 52.0358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.31586

PM7_Total_Energy_ev -2130.92463

PM7_Electronic_Energy_ev -12555.11848

PM7_Dipole_Debye 3.539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev 0.149

PM7_COSMO_Area_square_ang 212.49

PM7_COSMO_Volue_cubic_ang 235.75

PM7_Electron_Affinity_ev -0.149

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 9.731

PM7_Global_Hardness_ev 4.8655

PM7_Global_Softness_ev 0.2055287226389888

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -1.216375

PM7_Electrophilicity_ev 2.286031471585654

OPENEYE_Name (3~{R})-3-hydroxy-3-methyl-4-phenyl-butan-2-one

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

Canonical_SMILES CC(=O)[C@@](Cc1ccccc1)(O)C

InChI 1/C11H14O2/c1-9(12)11(2,13)8-10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3

InChI_3D 1S/C11H14O2/c1-9(12)11(2,13)8-10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:8,9,1,2,3,4,5,10,7,6,11,12,13/E:(4,5)(6,7)/rA:27cCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s7s9s10;d7;s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;1.5,4.8764,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1.5,3.1444,0;-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;1.067,5.1264,0;1.933,4.6264,0;1.75,5.3094,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-1.25,4.4434,0;

Duplicates ChEBI193980_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193980_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193980_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193980_s0.sdf

Formula	C₁₁H₁₄O₂
MW	178.23
InChIKey	DNRMAAJDFACPOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.5691
PSA	37.3
MR	52.0358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.31586
PM7_Total_Energy_ev	-2130.92463
PM7_Electronic_Energy_ev	-12555.11848
PM7_Dipole_Debye	3.539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	0.149
PM7_COSMO_Area_square_ang	212.49
PM7_COSMO_Volue_cubic_ang	235.75
PM7_Electron_Affinity_ev	-0.149
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	9.731
PM7_Global_Hardness_ev	4.8655
PM7_Global_Softness_ev	0.2055287226389888
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-1.216375
PM7_Electrophilicity_ev	2.286031471585654
OPENEYE_Name	(3~{R})-3-hydroxy-3-methyl-4-phenyl-butan-2-one
SMILES	c1ccc(cc1)CC(C(=O)C)(C)O
Canonical_SMILES	CC(=O)[C@@](Cc1ccccc1)(O)C
InChI	1/C11H14O2/c1-9(12)11(2,13)8-10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3
InChI_3D	1S/C11H14O2/c1-9(12)11(2,13)8-10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:8,9,1,2,3,4,5,10,7,6,11,12,13/E:(4,5)(6,7)/rA:27cCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s7s9s10;d7;s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;1.5,4.8764,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1.5,3.1444,0;-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;1.067,5.1264,0;1.933,4.6264,0;1.75,5.3094,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-1.25,4.4434,0;
Duplicates	ChEBI193980_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193980_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193980_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193980_s0.sdf