CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189226 (103473)

Formula C₈H₁₂O₆

MW 204.18

InChIKey ZGSCRDSBTNQPMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP -0.9289

PSA 96.22

MR 44.2474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.31963

PM7_Total_Energy_ev -2915.07107

PM7_Electronic_Energy_ev -16038.17425

PM7_Dipole_Debye 5.67818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 221.99

PM7_COSMO_Volue_cubic_ang 229.35

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -4.988

PM7_Electronigativity_ev 4.988

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.768151312861593

OPENEYE_Name (2~{R})-2-[(1~{S})-1,2-dihydroxyethyl]-3-ethoxy-4-hydroxy-2~{H}-furan-5-one

SMILES C1(=C(C(OC1=O)C(CO)O)OCC)O

Canonical_SMILES CCOC1=C(O)C(=O)O[C@@H]1[C@H](CO)O

InChI 1/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3

InChI_3D 1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1

AuxInfo 1/0/N:5,6,7,8,1,4,2,3,12,13,11,9,14,10/rA:26cCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;s4s7;d3;s3s4;s1;s7;s8;s2s6;s4;s5;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.5776,-.6031,0;2.583,-.7064,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;3.1918,4.1974,0;3.0554,1.9655,0;1.5883,-.8097,0;1.7697,.7476,0;3.5259,-.1057,0;3.6293,-1.1004,0;4.0749,-.5514,0;2.6346,-1.2037,0;2.5313,-.2091,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;-.3861,-1.2653,0;3.6918,4.1969,0;3.0549,1.4655,0;

Duplicates ChEBI189226

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189226.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189226.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189226.sdf

Formula	C₈H₁₂O₆
MW	204.18
InChIKey	ZGSCRDSBTNQPMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	-0.9289
PSA	96.22
MR	44.2474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.31963
PM7_Total_Energy_ev	-2915.07107
PM7_Electronic_Energy_ev	-16038.17425
PM7_Dipole_Debye	5.67818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	221.99
PM7_COSMO_Volue_cubic_ang	229.35
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-4.988
PM7_Electronigativity_ev	4.988
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.768151312861593
OPENEYE_Name	(2~{R})-2-[(1~{S})-1,2-dihydroxyethyl]-3-ethoxy-4-hydroxy-2~{H}-furan-5-one
SMILES	C1(=C(C(OC1=O)C(CO)O)OCC)O
Canonical_SMILES	CCOC1=C(O)C(=O)O[C@@H]1[C@H](CO)O
InChI	1/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3
InChI_3D	1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1
AuxInfo	1/0/N:5,6,7,8,1,4,2,3,12,13,11,9,14,10/rA:26cCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;s4s7;d3;s3s4;s1;s7;s8;s2s6;s4;s5;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.5776,-.6031,0;2.583,-.7064,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;3.1918,4.1974,0;3.0554,1.9655,0;1.5883,-.8097,0;1.7697,.7476,0;3.5259,-.1057,0;3.6293,-1.1004,0;4.0749,-.5514,0;2.6346,-1.2037,0;2.5313,-.2091,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;-.3861,-1.2653,0;3.6918,4.1969,0;3.0549,1.4655,0;
Duplicates	ChEBI189226
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189226.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189226.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189226.sdf