CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16719 (5846)

Formula C₆H₁₀O₃

MW 130.14

InChIKey SERHXTVXHNVDKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP -0.0697

PSA 46.53

MR 31.0288

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.24307

PM7_Total_Energy_ev -1758.05564

PM7_Electronic_Energy_ev -8355.7776

PM7_Dipole_Debye 3.96112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.523

PM7_LUMO_Energy_ev 0.57

PM7_COSMO_Area_square_ang 155.54

PM7_COSMO_Volue_cubic_ang 158.27

PM7_Electron_Affinity_ev -0.57

PM7_Ionization_Energy_ev 10.523

PM7_Energy_Gap_ev 11.093

PM7_Global_Hardness_ev 5.5465

PM7_Global_Softness_ev 0.18029387902280716

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.386625

PM7_Electrophilicity_ev 2.232538740647255

OPENEYE_Name (3~{R})-3-hydroxy-4,4-dimethyl-tetrahydrofuran-2-one

SMILES C1(=O)C(C(CO1)(C)C)O

Canonical_SMILES O[C@H]1C(=O)OCC1(C)C

InChI 1/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3

InChI_3D 1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1

AuxInfo 1/0/N:5,6,2,3,1,4,9,7,8/E:(1,2)/rA:19cCCCCCCOOOHHHHHHHHHH/rB:;s1;s2s3;s4;s4;d1;s1s2;s3;s2;s2;s3;s5;s5;s5;s6;s6;s6;s9;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;2.7127,-.3666,0;.8172,-1.7403,0;-1.2577,1.2604,0;.5008,1.5426,0;-.9785,-.2062,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;1.3144,-1.7929,0;.32,-1.6876,0;.7645,-2.2375,0;-1.3124,.166,0;

Duplicates ChEBI16719;ChEBI194720_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16719.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16719.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16719.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	SERHXTVXHNVDKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	-0.0697
PSA	46.53
MR	31.0288
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.24307
PM7_Total_Energy_ev	-1758.05564
PM7_Electronic_Energy_ev	-8355.7776
PM7_Dipole_Debye	3.96112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.523
PM7_LUMO_Energy_ev	0.57
PM7_COSMO_Area_square_ang	155.54
PM7_COSMO_Volue_cubic_ang	158.27
PM7_Electron_Affinity_ev	-0.57
PM7_Ionization_Energy_ev	10.523
PM7_Energy_Gap_ev	11.093
PM7_Global_Hardness_ev	5.5465
PM7_Global_Softness_ev	0.18029387902280716
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.386625
PM7_Electrophilicity_ev	2.232538740647255
OPENEYE_Name	(3~{R})-3-hydroxy-4,4-dimethyl-tetrahydrofuran-2-one
SMILES	C1(=O)C(C(CO1)(C)C)O
Canonical_SMILES	O[C@H]1C(=O)OCC1(C)C
InChI	1/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3
InChI_3D	1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1
AuxInfo	1/0/N:5,6,2,3,1,4,9,7,8/E:(1,2)/rA:19cCCCCCCOOOHHHHHHHHHH/rB:;s1;s2s3;s4;s4;d1;s1s2;s3;s2;s2;s3;s5;s5;s5;s6;s6;s6;s9;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;2.7127,-.3666,0;.8172,-1.7403,0;-1.2577,1.2604,0;.5008,1.5426,0;-.9785,-.2062,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;1.3144,-1.7929,0;.32,-1.6876,0;.7645,-2.2375,0;-1.3124,.166,0;
Duplicates	ChEBI16719;ChEBI194720_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16719.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16719.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16719.sdf