CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50254_s0 (14366)

Formula C₆H₁₂O₆

MW 180.16

InChIKey AVVWPBAENSWJCB-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 5

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 -2.7

logP -3.2214

PSA 110.38

MR 35.736

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.21245

PM7_Total_Energy_ev -2670.47303

PM7_Electronic_Energy_ev -13934.43673

PM7_Dipole_Debye 4.64941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.47

PM7_LUMO_Energy_ev 1.046

PM7_COSMO_Area_square_ang 191.35

PM7_COSMO_Volue_cubic_ang 196.65

PM7_Electron_Affinity_ev -1.046

PM7_Ionization_Energy_ev 10.47

PM7_Energy_Gap_ev 11.516

PM7_Global_Hardness_ev 5.758

PM7_Global_Softness_ev 0.1736714136853074

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.4395

PM7_Electrophilicity_ev 1.9280083362278568

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

SMILES C1(C(C(OC1C(CO)O)O)O)O

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

InChI 1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2

InChI_3D 1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1

AuxInfo 1/0/N:5,6,1,2,3,4,11,12,8,9,10,7/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;;s3s5;s3s4;s1;s2;s4;s5;s6;s1;s2;s3;s4;s5;s5;s6;s8;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.8194,-.1652,0;-1.9056,.241,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-3.7332,-.5714,0;-2.3118,1.1548,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-3.0225,.2917,0;-2.6163,-.6221,0;-1.7025,-.2159,0;-.2234,-2.0341,0;2.8664,-.8424,0;1.5647,2.2506,0;-4.1375,-.2773,0;-2.0177,1.5591,0;

Duplicates ChEBI50254_s0;ChEBI50255;ChEBI50256;ChEBI50257_s0;ChEBI50258;ChEBI50259;ChEBI59497;ChEBI138485;ChEBI143624_s0;ChEBI145606;ChEBI145664_s0;ChEBI146452_s0;ChEBI146456;ChEBI146876;ChEBI146919;ChEBI147529;ChEBI147589_s0;ChEBI147718;ChEBI147926;ChEBI148031;ChEBI148061_s0;ChEBI148418_s0;ChEBI148497;ChEBI148580;ChEBI148749;ChEBI148879;ChEBI149114;ChEBI149304_s0;ChEBI149536_s0;ChEBI149539_s0;ChEBI149542_s0;ChEBI150524;ChEBI150666;ChEBI151369;ChEBI151495;ChEBI151758;ChEBI152069;ChEBI152105;ChEBI152296;ChEBI152556_s0;ChEBI152558_s0;ChEBI152562_s0;ChEBI152858_s0;ChEBI153460;ChEBI153554;ChEBI153617;ChEBI153974;ChEBI154524

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50254_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50254_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50254_s0.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	AVVWPBAENSWJCB-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	5
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	-2.7
logP	-3.2214
PSA	110.38
MR	35.736
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.21245
PM7_Total_Energy_ev	-2670.47303
PM7_Electronic_Energy_ev	-13934.43673
PM7_Dipole_Debye	4.64941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.47
PM7_LUMO_Energy_ev	1.046
PM7_COSMO_Area_square_ang	191.35
PM7_COSMO_Volue_cubic_ang	196.65
PM7_Electron_Affinity_ev	-1.046
PM7_Ionization_Energy_ev	10.47
PM7_Energy_Gap_ev	11.516
PM7_Global_Hardness_ev	5.758
PM7_Global_Softness_ev	0.1736714136853074
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.4395
PM7_Electrophilicity_ev	1.9280083362278568
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-5-[(1~{R})-1,2-dihydroxyethyl]tetrahydrofuran-2,3,4-triol
SMILES	C1(C(C(OC1C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]1O[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2
InChI_3D	1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1
AuxInfo	1/0/N:5,6,1,2,3,4,11,12,8,9,10,7/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;;s3s5;s3s4;s1;s2;s4;s5;s6;s1;s2;s3;s4;s5;s5;s6;s8;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.8194,-.1652,0;-1.9056,.241,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-3.7332,-.5714,0;-2.3118,1.1548,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-3.0225,.2917,0;-2.6163,-.6221,0;-1.7025,-.2159,0;-.2234,-2.0341,0;2.8664,-.8424,0;1.5647,2.2506,0;-4.1375,-.2773,0;-2.0177,1.5591,0;
Duplicates	ChEBI50254_s0;ChEBI50255;ChEBI50256;ChEBI50257_s0;ChEBI50258;ChEBI50259;ChEBI59497;ChEBI138485;ChEBI143624_s0;ChEBI145606;ChEBI145664_s0;ChEBI146452_s0;ChEBI146456;ChEBI146876;ChEBI146919;ChEBI147529;ChEBI147589_s0;ChEBI147718;ChEBI147926;ChEBI148031;ChEBI148061_s0;ChEBI148418_s0;ChEBI148497;ChEBI148580;ChEBI148749;ChEBI148879;ChEBI149114;ChEBI149304_s0;ChEBI149536_s0;ChEBI149539_s0;ChEBI149542_s0;ChEBI150524;ChEBI150666;ChEBI151369;ChEBI151495;ChEBI151758;ChEBI152069;ChEBI152105;ChEBI152296;ChEBI152556_s0;ChEBI152558_s0;ChEBI152562_s0;ChEBI152858_s0;ChEBI153460;ChEBI153554;ChEBI153617;ChEBI153974;ChEBI154524
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50254_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50254_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50254_s0.sdf