CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28745_t0 (8383)

Formula C₆H₈O₆

MW 176.13

InChIKey PJBQWWHYTVYMLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.56

logP -2.805

PSA 104.06

MR 33.8124

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.31832

PM7_Total_Energy_ev -2616.12188

PM7_Electronic_Energy_ev -12957.18775

PM7_Dipole_Debye 5.08149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.304

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 179.59

PM7_COSMO_Volue_cubic_ang 183.13

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 10.304

PM7_Energy_Gap_ev 9.665

PM7_Global_Hardness_ev 4.8325

PM7_Global_Softness_ev 0.20693222969477496

PM7_Chemical_Potential_ev -5.4715

PM7_Electronigativity_ev 5.4715

PM7_Back_Donation_Energy_ev -1.208125

PM7_Electrophilicity_ev 3.0974973874806

OPENEYE_Name (3~{S},5~{R})-5-[(1~{S})-1,2-dihydroxyethyl]-3-hydroxy-tetrahydrofuran-2,4-dione

SMILES C1(=O)C(C(=O)OC1C(CO)O)O

Canonical_SMILES OC[C@@H]([C@H]1OC(=O)[C@H](C1=O)O)O

InChI 1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2

InChI_3D 1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1

AuxInfo 1/0/N:5,6,1,3,4,2,11,12,7,10,8,9/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:;s1s2;s1;;s4s5;d1;d2;s2s4;s3;s5;s6;s3;s4;s5;s5;s6;s10;s11;s12;/rC:;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;1.6893,3.3319,0;1.1884,2.4664,0;.5868,-.8097,0;-2.2592,1.2604,0;-.5007,1.5426,0;-.8978,-.9946,0;2.1903,4.1974,0;2.0539,1.9655,0;-1.4908,-.1031,0;.7682,.7476,0;2.1221,3.0814,0;1.2566,3.5824,0;.7557,2.7169,0;-.4412,-1.1984,0;2.6903,4.1969,0;2.0534,1.4655,0;

Duplicates ChEBI28745_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28745_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28745_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28745_t0.sdf

Formula	C₆H₈O₆
MW	176.13
InChIKey	PJBQWWHYTVYMLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.56
logP	-2.805
PSA	104.06
MR	33.8124
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.31832
PM7_Total_Energy_ev	-2616.12188
PM7_Electronic_Energy_ev	-12957.18775
PM7_Dipole_Debye	5.08149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.304
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	179.59
PM7_COSMO_Volue_cubic_ang	183.13
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	10.304
PM7_Energy_Gap_ev	9.665
PM7_Global_Hardness_ev	4.8325
PM7_Global_Softness_ev	0.20693222969477496
PM7_Chemical_Potential_ev	-5.4715
PM7_Electronigativity_ev	5.4715
PM7_Back_Donation_Energy_ev	-1.208125
PM7_Electrophilicity_ev	3.0974973874806
OPENEYE_Name	(3~{S},5~{R})-5-[(1~{S})-1,2-dihydroxyethyl]-3-hydroxy-tetrahydrofuran-2,4-dione
SMILES	C1(=O)C(C(=O)OC1C(CO)O)O
Canonical_SMILES	OC[C@@H]([C@H]1OC(=O)[C@H](C1=O)O)O
InChI	1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2
InChI_3D	1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1
AuxInfo	1/0/N:5,6,1,3,4,2,11,12,7,10,8,9/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:;s1s2;s1;;s4s5;d1;d2;s2s4;s3;s5;s6;s3;s4;s5;s5;s6;s10;s11;s12;/rC:;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;1.6893,3.3319,0;1.1884,2.4664,0;.5868,-.8097,0;-2.2592,1.2604,0;-.5007,1.5426,0;-.8978,-.9946,0;2.1903,4.1974,0;2.0539,1.9655,0;-1.4908,-.1031,0;.7682,.7476,0;2.1221,3.0814,0;1.2566,3.5824,0;.7557,2.7169,0;-.4412,-1.1984,0;2.6903,4.1969,0;2.0534,1.4655,0;
Duplicates	ChEBI28745_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28745_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28745_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28745_t0.sdf