CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27550 (7671)

Formula C₆H₁₀O₅

MW 162.14

InChIKey WZYRMLAWNVOIEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP -2.3332

PSA 86.99

MR 33.6124

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.17268

PM7_Total_Energy_ev -2347.83291

PM7_Electronic_Energy_ev -11873.27944

PM7_Dipole_Debye 2.72043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.469

PM7_LUMO_Energy_ev -0.071

PM7_COSMO_Area_square_ang 169.83

PM7_COSMO_Volue_cubic_ang 174.87

PM7_Electron_Affinity_ev 0.071

PM7_Ionization_Energy_ev 10.469

PM7_Energy_Gap_ev 10.398

PM7_Global_Hardness_ev 5.199

PM7_Global_Softness_ev 0.19234468166955185

PM7_Chemical_Potential_ev -5.27

PM7_Electronigativity_ev 5.27

PM7_Back_Donation_Energy_ev -1.29975

PM7_Electrophilicity_ev 2.670984804770148

OPENEYE_Name (2~{R})-2-[(2~{S},3~{R},4~{R})-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-acetaldehyde

SMILES C(=O)C(C1C(C(CO1)O)O)O

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

InChI 1/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2

InChI_3D 1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5+,6+/m0/s1

AuxInfo 1/0/N:1,2,6,3,4,5,7,11,9,10,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;s2;s3;s4;s1s5;d1;s2s5;s3;s4;s6;s1;s2;s2;s3;s4;s5;s6;s9;s10;s11;/rC:2.3151,2.6828,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;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;-.7634,.7487,0;-.5571,1.3845,0;-.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 ChEBI27550;ChEBI27861

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27550.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27550.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27550.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	WZYRMLAWNVOIEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	-2.3332
PSA	86.99
MR	33.6124
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.17268
PM7_Total_Energy_ev	-2347.83291
PM7_Electronic_Energy_ev	-11873.27944
PM7_Dipole_Debye	2.72043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.469
PM7_LUMO_Energy_ev	-0.071
PM7_COSMO_Area_square_ang	169.83
PM7_COSMO_Volue_cubic_ang	174.87
PM7_Electron_Affinity_ev	0.071
PM7_Ionization_Energy_ev	10.469
PM7_Energy_Gap_ev	10.398
PM7_Global_Hardness_ev	5.199
PM7_Global_Softness_ev	0.19234468166955185
PM7_Chemical_Potential_ev	-5.27
PM7_Electronigativity_ev	5.27
PM7_Back_Donation_Energy_ev	-1.29975
PM7_Electrophilicity_ev	2.670984804770148
OPENEYE_Name	(2~{R})-2-[(2~{S},3~{R},4~{R})-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-acetaldehyde
SMILES	C(=O)C(C1C(C(CO1)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]1OC[C@H]([C@H]1O)O)O
InChI	1/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2
InChI_3D	1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5+,6+/m0/s1
AuxInfo	1/0/N:1,2,6,3,4,5,7,11,9,10,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;s2;s3;s4;s1s5;d1;s2s5;s3;s4;s6;s1;s2;s2;s3;s4;s5;s6;s9;s10;s11;/rC:2.3151,2.6828,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;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;-.7634,.7487,0;-.5571,1.3845,0;-.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	ChEBI27550;ChEBI27861
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27550.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27550.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27550.sdf