CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193981_s0 (107318)

Formula C₁₁H₁₄O₂

MW 178.23

InChIKey PSMPCPHOQAAKLW-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 2

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 1.81

logP 1.9451

PSA 37.3

MR 51.9978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.43433

PM7_Total_Energy_ev -2130.87771

PM7_Electronic_Energy_ev -12333.79997

PM7_Dipole_Debye 3.3843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 216.81

PM7_COSMO_Volue_cubic_ang 233.08

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 9.668

PM7_Global_Hardness_ev 4.834

PM7_Global_Softness_ev 0.2068680182043856

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -1.2085

PM7_Electrophilicity_ev 2.6221788374017376

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

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

Canonical_SMILES O[C@@H]([C@H](C(=O)C)C)c1ccccc1

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

InChI_3D 1S/C11H14O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-8,11,13H,1-2H3/t8-,11-/m0/s1

AuxInfo 1/0/N:9,8,1,2,3,4,5,11,7,6,10,12,13/E:(4,5)(6,7)/rA:27cCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s7s9s10;d7;s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-1.5,3.1444,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-1.5,4.8764,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,4.0104,0;1.25,3.4434,0;

Duplicates ChEBI193981_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193981_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193981_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193981_s0.sdf

Formula	C₁₁H₁₄O₂
MW	178.23
InChIKey	PSMPCPHOQAAKLW-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	2
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	1.81
logP	1.9451
PSA	37.3
MR	51.9978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.43433
PM7_Total_Energy_ev	-2130.87771
PM7_Electronic_Energy_ev	-12333.79997
PM7_Dipole_Debye	3.3843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	216.81
PM7_COSMO_Volue_cubic_ang	233.08
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	9.668
PM7_Global_Hardness_ev	4.834
PM7_Global_Softness_ev	0.2068680182043856
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-1.2085
PM7_Electrophilicity_ev	2.6221788374017376
OPENEYE_Name	(3~{R},4~{S})-4-hydroxy-3-methyl-4-phenyl-butan-2-one
SMILES	c1ccc(cc1)C(C(C(=O)C)C)O
Canonical_SMILES	O[C@@H]([C@H](C(=O)C)C)c1ccccc1
InChI	1/C11H14O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-8,11,13H,1-2H3
InChI_3D	1S/C11H14O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-8,11,13H,1-2H3/t8-,11-/m0/s1
AuxInfo	1/0/N:9,8,1,2,3,4,5,11,7,6,10,12,13/E:(4,5)(6,7)/rA:27cCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s7s9s10;d7;s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-1.5,3.1444,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-1.5,4.8764,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,4.0104,0;1.25,3.4434,0;
Duplicates	ChEBI193981_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193981_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193981_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193981_s0.sdf