CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI13022_t0 (4850)

Formula C₆H₁₂O₆

MW 180.16

InChIKey BJHIKXHVCXFQLS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP -3.3772

PSA 118.22

MR 36.965

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.59964

PM7_Total_Energy_ev -2670.67027

PM7_Electronic_Energy_ev -13523.92272

PM7_Dipole_Debye 4.0542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.568

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 196.57

PM7_COSMO_Volue_cubic_ang 203.82

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 10.568

PM7_Energy_Gap_ev 10.436

PM7_Global_Hardness_ev 5.218

PM7_Global_Softness_ev 0.19164430816404754

PM7_Chemical_Potential_ev -5.35

PM7_Electronigativity_ev 5.35

PM7_Back_Donation_Energy_ev -1.3045

PM7_Electrophilicity_ev 2.742669605212725

OPENEYE_Name (3~{R},4~{S},5~{R})-1,3,4,5,6-pentahydroxyhexan-2-one

SMILES C(=O)(CO)C(C(C(CO)O)O)O

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

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

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

AuxInfo 1/0/N:3,2,5,1,6,4,9,8,11,7,12,10/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;s2;s3;s4;s5;s6;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;s12;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1,-1.7321,0;-2.5,4.3301,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;-.75,-2.1651,0;-3,4.3301,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;

Duplicates ChEBI13022_t0;ChEBI13172_t0;ChEBI27605_t0;ChEBI37724_t0;ChEBI47693_t0;ChEBI134275_t0;ChEBI145026_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13022_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13022_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13022_t0.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	BJHIKXHVCXFQLS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	-3.3772
PSA	118.22
MR	36.965
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.59964
PM7_Total_Energy_ev	-2670.67027
PM7_Electronic_Energy_ev	-13523.92272
PM7_Dipole_Debye	4.0542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.568
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	196.57
PM7_COSMO_Volue_cubic_ang	203.82
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	10.568
PM7_Energy_Gap_ev	10.436
PM7_Global_Hardness_ev	5.218
PM7_Global_Softness_ev	0.19164430816404754
PM7_Chemical_Potential_ev	-5.35
PM7_Electronigativity_ev	5.35
PM7_Back_Donation_Energy_ev	-1.3045
PM7_Electrophilicity_ev	2.742669605212725
OPENEYE_Name	(3~{R},4~{S},5~{R})-1,3,4,5,6-pentahydroxyhexan-2-one
SMILES	C(=O)(CO)C(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@@H]([C@H](C(=O)CO)O)O)O
InChI	1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2
InChI_3D	1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1
AuxInfo	1/0/N:3,2,5,1,6,4,9,8,11,7,12,10/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;s2;s3;s4;s5;s6;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;s12;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1,-1.7321,0;-2.5,4.3301,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;-.75,-2.1651,0;-3,4.3301,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;
Duplicates	ChEBI13022_t0;ChEBI13172_t0;ChEBI27605_t0;ChEBI37724_t0;ChEBI47693_t0;ChEBI134275_t0;ChEBI145026_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13022_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13022_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13022_t0.sdf