CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5571_s0 (2365)

Formula C₆H₁₀O₆

MW 178.14

InChIKey SXZYCXMUPBBULW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.54

logP -3.0132

PSA 107.22

MR 34.7742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.34263

PM7_Total_Energy_ev -2643.48659

PM7_Electronic_Energy_ev -13353.16117

PM7_Dipole_Debye 4.06477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.816

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 185.35

PM7_COSMO_Volue_cubic_ang 189.3

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 10.816

PM7_Energy_Gap_ev 10.964

PM7_Global_Hardness_ev 5.482

PM7_Global_Softness_ev 0.18241517694272164

PM7_Chemical_Potential_ev -5.334

PM7_Electronigativity_ev 5.334

PM7_Back_Donation_Energy_ev -1.3705

PM7_Electrophilicity_ev 2.5949978110178766

OPENEYE_Name (3~{R},4~{R},5~{R})-5-[(1~{R})-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-one

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

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

InChI 1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2

InChI_3D 1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1

AuxInfo 1/0/N:5,6,3,2,4,1,11,12,10,9,7,8/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;s2;s3;;s4s5;d1;s1s4;s2;s3;s5;s6;s2;s3;s4;s5;s5;s6;s9;s10;s11;s12;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.1918,4.1974,0;3.0554,1.9655,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.6918,4.1969,0;3.0549,1.4655,0;

Duplicates ChEBI5571_s0;ChEBI15895;ChEBI16165;ChEBI17464;ChEBI17587;ChEBI95109_s0;ChEBI177057

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5571_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5571_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5571_s0.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	SXZYCXMUPBBULW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.54
logP	-3.0132
PSA	107.22
MR	34.7742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.34263
PM7_Total_Energy_ev	-2643.48659
PM7_Electronic_Energy_ev	-13353.16117
PM7_Dipole_Debye	4.06477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.816
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	185.35
PM7_COSMO_Volue_cubic_ang	189.3
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	10.816
PM7_Energy_Gap_ev	10.964
PM7_Global_Hardness_ev	5.482
PM7_Global_Softness_ev	0.18241517694272164
PM7_Chemical_Potential_ev	-5.334
PM7_Electronigativity_ev	5.334
PM7_Back_Donation_Energy_ev	-1.3705
PM7_Electrophilicity_ev	2.5949978110178766
OPENEYE_Name	(3~{R},4~{R},5~{R})-5-[(1~{R})-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-one
SMILES	C1(=O)C(C(C(O1)C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]1OC(=O)[C@@H]([C@H]1O)O)O
InChI	1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2
InChI_3D	1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1
AuxInfo	1/0/N:5,6,3,2,4,1,11,12,10,9,7,8/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;s2;s3;;s4s5;d1;s1s4;s2;s3;s5;s6;s2;s3;s4;s5;s5;s6;s9;s10;s11;s12;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.1918,4.1974,0;3.0554,1.9655,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.6918,4.1969,0;3.0549,1.4655,0;
Duplicates	ChEBI5571_s0;ChEBI15895;ChEBI16165;ChEBI17464;ChEBI17587;ChEBI95109_s0;ChEBI177057
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5571_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5571_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5571_s0.sdf