CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27411 (7582)

Formula C₆H₁₂O₅

MW 164.16

InChIKey VRYALKFFQXWPIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP -2.3496

PSA 97.99

MR 35.8032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.7887

PM7_Total_Energy_ev -2375.25712

PM7_Electronic_Energy_ev -11805.24571

PM7_Dipole_Debye 4.45702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.418

PM7_LUMO_Energy_ev 0.125

PM7_COSMO_Area_square_ang 187.35

PM7_COSMO_Volue_cubic_ang 191.95

PM7_Electron_Affinity_ev -0.125

PM7_Ionization_Energy_ev 10.418

PM7_Energy_Gap_ev 10.543

PM7_Global_Hardness_ev 5.2715

PM7_Global_Softness_ev 0.1896993265673907

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -1.317875

PM7_Electrophilicity_ev 2.5122320259888076

OPENEYE_Name (3~{R},4~{R},5~{R})-3,4,5,6-tetrahydroxyhexanal

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

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

InChI 1/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2

InChI_3D 1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1

AuxInfo 1/0/N:2,1,3,4,5,6,7,8,9,10,11/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;;s2;s3;s4s5;d1;s3;s4;s5;s6;s1;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-3,-5.1962,0;-.134,-2.2321,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-3.5,-5.1962,0;.299,-1.9821,0;-1.134,-4.4641,0;-2.366,-1.5981,0;

Duplicates ChEBI27411

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27411.sdf

Formula	C₆H₁₂O₅
MW	164.16
InChIKey	VRYALKFFQXWPIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	-2.3496
PSA	97.99
MR	35.8032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.7887
PM7_Total_Energy_ev	-2375.25712
PM7_Electronic_Energy_ev	-11805.24571
PM7_Dipole_Debye	4.45702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.418
PM7_LUMO_Energy_ev	0.125
PM7_COSMO_Area_square_ang	187.35
PM7_COSMO_Volue_cubic_ang	191.95
PM7_Electron_Affinity_ev	-0.125
PM7_Ionization_Energy_ev	10.418
PM7_Energy_Gap_ev	10.543
PM7_Global_Hardness_ev	5.2715
PM7_Global_Softness_ev	0.1896993265673907
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-1.317875
PM7_Electrophilicity_ev	2.5122320259888076
OPENEYE_Name	(3~{R},4~{R},5~{R})-3,4,5,6-tetrahydroxyhexanal
SMILES	C(=O)CC(C(C(CO)O)O)O
Canonical_SMILES	O=CC[C@H]([C@H]([C@@H](CO)O)O)O
InChI	1/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2
InChI_3D	1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1
AuxInfo	1/0/N:2,1,3,4,5,6,7,8,9,10,11/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;;s2;s3;s4s5;d1;s3;s4;s5;s6;s1;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-3,-5.1962,0;-.134,-2.2321,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-3.5,-5.1962,0;.299,-1.9821,0;-1.134,-4.4641,0;-2.366,-1.5981,0;
Duplicates	ChEBI27411
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27411.sdf