CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29084 (8577)

Formula C₆H₁₂O₆

MW 180.16

InChIKey RFSUNEUAIZKAJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.07

logP -3.2198

PSA 110.38

MR 35.774

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.87785

PM7_Total_Energy_ev -2670.43753

PM7_Electronic_Energy_ev -14065.35926

PM7_Dipole_Debye 1.89636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.549

PM7_LUMO_Energy_ev 1.254

PM7_COSMO_Area_square_ang 192.98

PM7_COSMO_Volue_cubic_ang 199.83

PM7_Electron_Affinity_ev -1.254

PM7_Ionization_Energy_ev 10.549

PM7_Energy_Gap_ev 11.803

PM7_Global_Hardness_ev 5.9015

PM7_Global_Softness_ev 0.16944844531051428

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -1.475375

PM7_Electrophilicity_ev 1.8299801957129542

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol

SMILES C1(C(C(OC1CO)(CO)O)O)O

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

InChI 1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2

InChI_3D 1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

AuxInfo 1/0/N:5,6,3,1,2,4,11,12,8,9,10,7/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3s4;s1;s2;s4;s5;s6;s1;s2;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-2.1849,3.3307,0;2.0656,3.1161,0;

Duplicates ChEBI29084;ChEBI37720;ChEBI37725_s0;ChEBI37727;ChEBI43703;ChEBI48646_s0;ChEBI48647;ChEBI48648;ChEBI48670_s0;ChEBI48672;ChEBI48673;ChEBI49088_s0;ChEBI49089;ChEBI49090;ChEBI193745_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29084.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29084.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29084.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	RFSUNEUAIZKAJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.07
logP	-3.2198
PSA	110.38
MR	35.774
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.87785
PM7_Total_Energy_ev	-2670.43753
PM7_Electronic_Energy_ev	-14065.35926
PM7_Dipole_Debye	1.89636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.549
PM7_LUMO_Energy_ev	1.254
PM7_COSMO_Area_square_ang	192.98
PM7_COSMO_Volue_cubic_ang	199.83
PM7_Electron_Affinity_ev	-1.254
PM7_Ionization_Energy_ev	10.549
PM7_Energy_Gap_ev	11.803
PM7_Global_Hardness_ev	5.9015
PM7_Global_Softness_ev	0.16944844531051428
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-1.475375
PM7_Electrophilicity_ev	1.8299801957129542
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol
SMILES	C1(C(C(OC1CO)(CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CO
InChI	1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2
InChI_3D	1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
AuxInfo	1/0/N:5,6,3,1,2,4,11,12,8,9,10,7/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3s4;s1;s2;s4;s5;s6;s1;s2;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-2.1849,3.3307,0;2.0656,3.1161,0;
Duplicates	ChEBI29084;ChEBI37720;ChEBI37725_s0;ChEBI37727;ChEBI43703;ChEBI48646_s0;ChEBI48647;ChEBI48648;ChEBI48670_s0;ChEBI48672;ChEBI48673;ChEBI49088_s0;ChEBI49089;ChEBI49090;ChEBI193745_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29084.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29084.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29084.sdf