CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180403_s0 (96257)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey QBCUUJGHWFKMDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

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 1.04

logP 1.179

PSA 37.3

MR 47.1908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.24618

PM7_Total_Energy_ev -1980.8777

PM7_Electronic_Energy_ev -10566.13773

PM7_Dipole_Debye 3.0906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev 0.043

PM7_COSMO_Area_square_ang 205.07

PM7_COSMO_Volue_cubic_ang 213.38

PM7_Electron_Affinity_ev -0.043

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 9.695

PM7_Global_Hardness_ev 4.8475

PM7_Global_Softness_ev 0.20629190304280556

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -1.211875

PM7_Electrophilicity_ev 2.3809407168643633

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

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

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

InChI 1/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3

InChI_3D 1S/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:8,1,2,3,4,5,9,7,6,10,11,12/E:(3,4)(5,6)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s7s9;d7;s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s12;/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;0,3.0104,0;0,4.0104,0;1.5,3.1444,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.933,4.6264,0;1.067,5.1264,0;1.75,5.3094,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;-.433,5.2604,0;

Duplicates ChEBI180403_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180403_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180403_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180403_s0.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	QBCUUJGHWFKMDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
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	1.04
logP	1.179
PSA	37.3
MR	47.1908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.24618
PM7_Total_Energy_ev	-1980.8777
PM7_Electronic_Energy_ev	-10566.13773
PM7_Dipole_Debye	3.0906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	0.043
PM7_COSMO_Area_square_ang	205.07
PM7_COSMO_Volue_cubic_ang	213.38
PM7_Electron_Affinity_ev	-0.043
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	9.695
PM7_Global_Hardness_ev	4.8475
PM7_Global_Softness_ev	0.20629190304280556
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-1.211875
PM7_Electrophilicity_ev	2.3809407168643633
OPENEYE_Name	(3~{S})-3-hydroxy-4-phenyl-butan-2-one
SMILES	c1ccc(cc1)CC(C(=O)C)O
Canonical_SMILES	O[C@H](C(=O)C)Cc1ccccc1
InChI	1/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3
InChI_3D	1S/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:8,1,2,3,4,5,9,7,6,10,11,12/E:(3,4)(5,6)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s7s9;d7;s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s12;/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;0,3.0104,0;0,4.0104,0;1.5,3.1444,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.933,4.6264,0;1.067,5.1264,0;1.75,5.3094,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;-.433,5.2604,0;
Duplicates	ChEBI180403_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180403_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180403_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180403_s0.sdf