CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179305 (95314)

Formula C₆H₁₂O₂

MW 116.16

InChIKey UHSBCAJZDUQTHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 3

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 0.65

logP 0.7364

PSA 37.3

MR 32.3178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.46521

PM7_Total_Energy_ev -1490.0998

PM7_Electronic_Energy_ev -6896.53695

PM7_Dipole_Debye 3.61438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.429

PM7_LUMO_Energy_ev 0.292

PM7_COSMO_Area_square_ang 162.81

PM7_COSMO_Volue_cubic_ang 161.38

PM7_Electron_Affinity_ev -0.292

PM7_Ionization_Energy_ev 10.429

PM7_Energy_Gap_ev 10.721

PM7_Global_Hardness_ev 5.3605

PM7_Global_Softness_ev 0.18654976214905325

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -1.340125

PM7_Electrophilicity_ev 2.3962029894599386

OPENEYE_Name (3~{R})-3-hydroxyhexan-2-one

SMILES C(=O)(C)C(CCC)O

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

InChI 1/C6H12O2/c1-3-4-6(8)5(2)7/h6,8H,3-4H2,1-2H3

InChI_3D 1S/C6H12O2/c1-3-4-6(8)5(2)7/h6,8H,3-4H2,1-2H3/t6-/m1/s1

AuxInfo 1/0/N:3,2,4,5,1,6,7,8/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:s1;;s3;s4;s1s5;d1;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-.5,-.866,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;.799,1.116,0;

Duplicates ChEBI179305;ChEBI179306

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179305.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179305.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179305.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	UHSBCAJZDUQTHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	3
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	0.65
logP	0.7364
PSA	37.3
MR	32.3178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.46521
PM7_Total_Energy_ev	-1490.0998
PM7_Electronic_Energy_ev	-6896.53695
PM7_Dipole_Debye	3.61438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.429
PM7_LUMO_Energy_ev	0.292
PM7_COSMO_Area_square_ang	162.81
PM7_COSMO_Volue_cubic_ang	161.38
PM7_Electron_Affinity_ev	-0.292
PM7_Ionization_Energy_ev	10.429
PM7_Energy_Gap_ev	10.721
PM7_Global_Hardness_ev	5.3605
PM7_Global_Softness_ev	0.18654976214905325
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-1.340125
PM7_Electrophilicity_ev	2.3962029894599386
OPENEYE_Name	(3~{R})-3-hydroxyhexan-2-one
SMILES	C(=O)(C)C(CCC)O
Canonical_SMILES	CCC[C@H](C(=O)C)O
InChI	1/C6H12O2/c1-3-4-6(8)5(2)7/h6,8H,3-4H2,1-2H3
InChI_3D	1S/C6H12O2/c1-3-4-6(8)5(2)7/h6,8H,3-4H2,1-2H3/t6-/m1/s1
AuxInfo	1/0/N:3,2,4,5,1,6,7,8/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:s1;;s3;s4;s1s5;d1;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-.5,-.866,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;.799,1.116,0;
Duplicates	ChEBI179305;ChEBI179306
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179305.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179305.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179305.sdf