CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193982_s0 (107319)

Formula C₁₁H₁₄O₂

MW 178.23

InChIKey QIEPEXBZWZNCAY-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 5

Unbranched_Chain 2

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 1.36

logP 1.4266

PSA 37.3

MR 51.9978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.0487

PM7_Total_Energy_ev -2130.78312

PM7_Electronic_Energy_ev -12128.79167

PM7_Dipole_Debye 2.53046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev 0.079

PM7_COSMO_Area_square_ang 222.31

PM7_COSMO_Volue_cubic_ang 235.84

PM7_Electron_Affinity_ev -0.079

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 9.77

PM7_Global_Hardness_ev 4.885

PM7_Global_Softness_ev 0.2047082906857728

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -1.22125

PM7_Electrophilicity_ev 2.364138792221085

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

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

Canonical_SMILES OC[C@H](C(=O)C)Cc1ccccc1

InChI 1/C11H14O2/c1-9(13)11(8-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3

InChI_3D 1S/C11H14O2/c1-9(13)11(8-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:8,1,2,3,4,5,9,10,7,6,11,13,12/E:(3,4)(5,6)/rA:27cCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;;s7s9s10;d7;s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;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;0,3.0104,0;0,5.0104,0;0,4.0104,0;-1.5,4.8764,0;0,6.0104,0;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;.5,3.0104,0;-.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;.433,6.2604,0;

Duplicates ChEBI193982_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193982_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193982_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193982_s0.sdf

Formula	C₁₁H₁₄O₂
MW	178.23
InChIKey	QIEPEXBZWZNCAY-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	5
Unbranched_Chain	2
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	1.36
logP	1.4266
PSA	37.3
MR	51.9978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.0487
PM7_Total_Energy_ev	-2130.78312
PM7_Electronic_Energy_ev	-12128.79167
PM7_Dipole_Debye	2.53046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	0.079
PM7_COSMO_Area_square_ang	222.31
PM7_COSMO_Volue_cubic_ang	235.84
PM7_Electron_Affinity_ev	-0.079
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	9.77
PM7_Global_Hardness_ev	4.885
PM7_Global_Softness_ev	0.2047082906857728
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-1.22125
PM7_Electrophilicity_ev	2.364138792221085
OPENEYE_Name	(3~{R})-3-benzyl-4-hydroxy-butan-2-one
SMILES	c1ccc(cc1)CC(C(=O)C)CO
Canonical_SMILES	OC[C@H](C(=O)C)Cc1ccccc1
InChI	1/C11H14O2/c1-9(13)11(8-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3
InChI_3D	1S/C11H14O2/c1-9(13)11(8-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:8,1,2,3,4,5,9,10,7,6,11,13,12/E:(3,4)(5,6)/rA:27cCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;;s7s9s10;d7;s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;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;0,3.0104,0;0,5.0104,0;0,4.0104,0;-1.5,4.8764,0;0,6.0104,0;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;.5,3.0104,0;-.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;.433,6.2604,0;
Duplicates	ChEBI193982_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193982_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193982_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193982_s0.sdf