CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18395 (7007)

Formula C₆H₈O₃

MW 128.13

InChIKey HRTOQFBQOFIFEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 0.1385

PSA 43.37

MR 30.067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.00912

PM7_Total_Energy_ev -1730.53136

PM7_Electronic_Energy_ev -7818.21611

PM7_Dipole_Debye 5.18528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 153.15

PM7_COSMO_Volue_cubic_ang 152.73

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -5.4085

PM7_Electronigativity_ev 5.4085

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 3.139623510786734

OPENEYE_Name 4,4-dimethyltetrahydrofuran-2,3-dione

SMILES C1(=O)C(=O)OCC1(C)C

Canonical_SMILES O=C1C(=O)OCC1(C)C

InChI 1/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3

InChI_3D 1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3

AuxInfo 1/0/N:5,6,3,1,2,4,7,8,9/E:(1,2)/rA:17nCCCCCCOOOHHHHHHHH/rB:s1;;s1s3;s4;s4;d1;d2;s2s3;s3;s3;s5;s5;s5;s6;s6;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;.8962,-.9944,0;-.5888,-.8082,0;-1.2577,1.2604,0;.5008,1.5426,0;1.5638,1.3845,0;1.7697,.7476,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;1.3934,-1.0471,0;.399,-.9418,0;.8435,-1.4917,0;

Duplicates ChEBI18395

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18395.sdf

Formula	C₆H₈O₃
MW	128.13
InChIKey	HRTOQFBQOFIFEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	0.1385
PSA	43.37
MR	30.067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.00912
PM7_Total_Energy_ev	-1730.53136
PM7_Electronic_Energy_ev	-7818.21611
PM7_Dipole_Debye	5.18528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	153.15
PM7_COSMO_Volue_cubic_ang	152.73
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-5.4085
PM7_Electronigativity_ev	5.4085
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	3.139623510786734
OPENEYE_Name	4,4-dimethyltetrahydrofuran-2,3-dione
SMILES	C1(=O)C(=O)OCC1(C)C
Canonical_SMILES	O=C1C(=O)OCC1(C)C
InChI	1/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3
InChI_3D	1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3
AuxInfo	1/0/N:5,6,3,1,2,4,7,8,9/E:(1,2)/rA:17nCCCCCCOOOHHHHHHHH/rB:s1;;s1s3;s4;s4;d1;d2;s2s3;s3;s3;s5;s5;s5;s6;s6;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;.8962,-.9944,0;-.5888,-.8082,0;-1.2577,1.2604,0;.5008,1.5426,0;1.5638,1.3845,0;1.7697,.7476,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;1.3934,-1.0471,0;.399,-.9418,0;.8435,-1.4917,0;
Duplicates	ChEBI18395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18395.sdf