CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17617_t0 (6506)

Formula C₆H₁₂O₅

MW 164.16

InChIKey QZNPNKJXABGCRC-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 8

Unbranched_Chain 2

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 -1.72

logP -2.3496

PSA 97.99

MR 35.8032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.98155

PM7_Total_Energy_ev -2375.66565

PM7_Electronic_Energy_ev -11826.40518

PM7_Dipole_Debye 4.01254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.515

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 187.79

PM7_COSMO_Volue_cubic_ang 191.9

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 10.515

PM7_Energy_Gap_ev 10.383

PM7_Global_Hardness_ev 5.1915

PM7_Global_Softness_ev 0.19262255610131945

PM7_Chemical_Potential_ev -5.3235

PM7_Electronigativity_ev 5.3235

PM7_Back_Donation_Energy_ev -1.297875

PM7_Electrophilicity_ev 2.7294281277087546

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

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

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

InChI 1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3

InChI_3D 1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1

AuxInfo 1/0/N:2,3,5,1,6,4,8,10,7,11,9/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:;s1;s1;s2;s4s5;d1;s3;s4;s5;s6;s2;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1,-1.7321,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;-.75,-2.1651,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;

Duplicates ChEBI17617_t0;ChEBI17897_t0;ChEBI194165_t0;ChEBI194170_t0;ChEBI194176_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17617_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17617_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17617_t0.sdf

Formula	C₆H₁₂O₅
MW	164.16
InChIKey	QZNPNKJXABGCRC-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	8
Unbranched_Chain	2
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	-1.72
logP	-2.3496
PSA	97.99
MR	35.8032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.98155
PM7_Total_Energy_ev	-2375.66565
PM7_Electronic_Energy_ev	-11826.40518
PM7_Dipole_Debye	4.01254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.515
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	187.79
PM7_COSMO_Volue_cubic_ang	191.9
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	10.515
PM7_Energy_Gap_ev	10.383
PM7_Global_Hardness_ev	5.1915
PM7_Global_Softness_ev	0.19262255610131945
PM7_Chemical_Potential_ev	-5.3235
PM7_Electronigativity_ev	5.3235
PM7_Back_Donation_Energy_ev	-1.297875
PM7_Electrophilicity_ev	2.7294281277087546
OPENEYE_Name	(3~{R},4~{R},5~{S})-1,3,4,5-tetrahydroxyhexan-2-one
SMILES	C(=O)(CO)C(C(C(C)O)O)O
Canonical_SMILES	OCC(=O)[C@@H]([C@@H]([C@@H](O)C)O)O
InChI	1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3
InChI_3D	1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1
AuxInfo	1/0/N:2,3,5,1,6,4,8,10,7,11,9/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:;s1;s1;s2;s4s5;d1;s3;s4;s5;s6;s2;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1,-1.7321,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;-.75,-2.1651,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;
Duplicates	ChEBI17617_t0;ChEBI17897_t0;ChEBI194165_t0;ChEBI194170_t0;ChEBI194176_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17617_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17617_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17617_t0.sdf