CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18268 (6924)

Formula C₆H₈O₆

MW 176.13

InChIKey UYUXSRADSPPKRZ-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 4

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 -2.27

logP -2.8066

PSA 104.06

MR 33.8124

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.83058

PM7_Total_Energy_ev -2615.65766

PM7_Electronic_Energy_ev -12853.47235

PM7_Dipole_Debye 5.93074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.596

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 180.32

PM7_COSMO_Volue_cubic_ang 183.7

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 10.596

PM7_Energy_Gap_ev 10.398

PM7_Global_Hardness_ev 5.199

PM7_Global_Softness_ev 0.19234468166955185

PM7_Chemical_Potential_ev -5.397

PM7_Electronigativity_ev 5.397

PM7_Back_Donation_Energy_ev -1.29975

PM7_Electrophilicity_ev 2.8012703404500865

OPENEYE_Name (2~{R})-2-[(2~{S},3~{R},4~{S})-3,4-dihydroxy-5-oxo-tetrahydrofuran-2-yl]-2-hydroxy-acetaldehyde

SMILES C1(=O)C(C(C(O1)C(C=O)O)O)O

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

InChI 1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H

InChI_3D 1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1

AuxInfo 1/0/N:2,6,4,3,5,1,8,12,11,10,7,9/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:;s1;s3;s4;s2s5;d1;d2;s1s5;s3;s4;s6;s2;s3;s4;s5;s6;s10;s11;s12;/rC:-.3065,.9518,0;2.3151,2.6828,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;-1.2577,1.2604,0;3.3151,2.6817,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6797,1.3164,0;2.0656,3.1161,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.3815,2.0678,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.113,1.5659,0;

Duplicates ChEBI18268

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18268.sdf

Formula	C₆H₈O₆
MW	176.13
InChIKey	UYUXSRADSPPKRZ-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	4
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	-2.27
logP	-2.8066
PSA	104.06
MR	33.8124
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.83058
PM7_Total_Energy_ev	-2615.65766
PM7_Electronic_Energy_ev	-12853.47235
PM7_Dipole_Debye	5.93074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.596
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	180.32
PM7_COSMO_Volue_cubic_ang	183.7
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	10.596
PM7_Energy_Gap_ev	10.398
PM7_Global_Hardness_ev	5.199
PM7_Global_Softness_ev	0.19234468166955185
PM7_Chemical_Potential_ev	-5.397
PM7_Electronigativity_ev	5.397
PM7_Back_Donation_Energy_ev	-1.29975
PM7_Electrophilicity_ev	2.8012703404500865
OPENEYE_Name	(2~{R})-2-[(2~{S},3~{R},4~{S})-3,4-dihydroxy-5-oxo-tetrahydrofuran-2-yl]-2-hydroxy-acetaldehyde
SMILES	C1(=O)C(C(C(O1)C(C=O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]1OC(=O)[C@H]([C@H]1O)O)O
InChI	1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H
InChI_3D	1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
AuxInfo	1/0/N:2,6,4,3,5,1,8,12,11,10,7,9/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:;s1;s3;s4;s2s5;d1;d2;s1s5;s3;s4;s6;s2;s3;s4;s5;s6;s10;s11;s12;/rC:-.3065,.9518,0;2.3151,2.6828,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;-1.2577,1.2604,0;3.3151,2.6817,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6797,1.3164,0;2.0656,3.1161,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.3815,2.0678,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.113,1.5659,0;
Duplicates	ChEBI18268
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18268.sdf