CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194384_t0 (107629)

Formula C₆H₁₀O₅

MW 162.14

InChIKey JMKYUOVNRCMPDL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.56

logP -2.143

PSA 94.83

MR 34.8414

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.58889

PM7_Total_Energy_ev -2347.91375

PM7_Electronic_Energy_ev -11325.567

PM7_Dipole_Debye 1.68711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.168

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 185.28

PM7_COSMO_Volue_cubic_ang 187.09

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 10.168

PM7_Energy_Gap_ev 8.869

PM7_Global_Hardness_ev 4.4345

PM7_Global_Softness_ev 0.22550456646747097

PM7_Chemical_Potential_ev -5.7335

PM7_Electronigativity_ev 5.7335

PM7_Back_Donation_Energy_ev -1.108625

PM7_Electrophilicity_ev 3.7065083154808884

OPENEYE_Name (3~{S},4~{R},5~{R})-3,4,5-trihydroxy-2-oxo-hexanal

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

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

InChI 1/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5-6,8,10-11H,1H3

InChI_3D 1S/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5-6,8,10-11H,1H3/t3-,5-,6-/m1/s1

AuxInfo 1/0/N:3,1,5,2,6,4,7,10,8,11,9/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:s1;;s2;s3;s4s5;d1;d2;s4;s5;s6;s1;s3;s3;s3;s4;s5;s6;s9;s10;s11;/rC:;-.5,-.866,0;-4.5,-.866,0;-1.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;1,0,0;0,-1.7321,0;-1.5,-1.866,0;-3.5,.134,0;-2.5,.134,0;-.25,.433,0;-4.5,-1.366,0;-4.5,-.366,0;-5,-.866,0;-1.5,-.366,0;-3.5,-1.366,0;-2.5,-1.366,0;-1.067,-2.116,0;-3.933,.384,0;-2.067,.384,0;

Duplicates ChEBI194384_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194384_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194384_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194384_t0.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	JMKYUOVNRCMPDL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.56
logP	-2.143
PSA	94.83
MR	34.8414
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.58889
PM7_Total_Energy_ev	-2347.91375
PM7_Electronic_Energy_ev	-11325.567
PM7_Dipole_Debye	1.68711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.168
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	185.28
PM7_COSMO_Volue_cubic_ang	187.09
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	10.168
PM7_Energy_Gap_ev	8.869
PM7_Global_Hardness_ev	4.4345
PM7_Global_Softness_ev	0.22550456646747097
PM7_Chemical_Potential_ev	-5.7335
PM7_Electronigativity_ev	5.7335
PM7_Back_Donation_Energy_ev	-1.108625
PM7_Electrophilicity_ev	3.7065083154808884
OPENEYE_Name	(3~{S},4~{R},5~{R})-3,4,5-trihydroxy-2-oxo-hexanal
SMILES	C(=O)C(=O)C(C(C(C)O)O)O
Canonical_SMILES	C[C@H]([C@H]([C@@H](C(=O)C=O)O)O)O
InChI	1/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5-6,8,10-11H,1H3
InChI_3D	1S/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5-6,8,10-11H,1H3/t3-,5-,6-/m1/s1
AuxInfo	1/0/N:3,1,5,2,6,4,7,10,8,11,9/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:s1;;s2;s3;s4s5;d1;d2;s4;s5;s6;s1;s3;s3;s3;s4;s5;s6;s9;s10;s11;/rC:;-.5,-.866,0;-4.5,-.866,0;-1.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;1,0,0;0,-1.7321,0;-1.5,-1.866,0;-3.5,.134,0;-2.5,.134,0;-.25,.433,0;-4.5,-1.366,0;-4.5,-.366,0;-5,-.866,0;-1.5,-.366,0;-3.5,-1.366,0;-2.5,-1.366,0;-1.067,-2.116,0;-3.933,.384,0;-2.067,.384,0;
Duplicates	ChEBI194384_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194384_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194384_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194384_t0.sdf