CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16622_t0 (5776)

Formula C₆H₁₀O₆

MW 178.14

InChIKey CNLFCQPCBQQMHK-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.67

logP -2.2557

PSA 115.06

MR 36.4132

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.89027

PM7_Total_Energy_ev -2644.02362

PM7_Electronic_Energy_ev -12887.57587

PM7_Dipole_Debye 2.3885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.693

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 193.52

PM7_COSMO_Volue_cubic_ang 199.26

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 10.693

PM7_Energy_Gap_ev 10.308

PM7_Global_Hardness_ev 5.154

PM7_Global_Softness_ev 0.19402405898331393

PM7_Chemical_Potential_ev -5.539

PM7_Electronigativity_ev 5.539

PM7_Back_Donation_Energy_ev -1.2885

PM7_Electrophilicity_ev 2.976379608071401

OPENEYE_Name (4~{R},5~{R})-4,5,6-trihydroxy-3-oxo-hexanoic acid

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

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

InChI 1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/f/h10H

InChI_3D 1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/t4-,6+/m1/s1

AuxInfo 1/1/N:3,4,1,6,2,5,10,7,12,8,9,11/E:(10,11)/F:3,4,1,6,2,5,10,7,12,9,8,11/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;s1s2;;s1;s4s5;d1;d2;s2;s4;s5;s6;s3;s3;s4;s4;s5;s6;s9;s10;s11;s12;/rC:;-1,-1.7321,0;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-2,3.4641,0;.366,1.366,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;-.75,-3.0311,0;-1.75,3.8971,0;.799,1.116,0;-2.299,1.4821,0;

Duplicates ChEBI16622_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16622_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16622_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16622_t0.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	CNLFCQPCBQQMHK-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.67
logP	-2.2557
PSA	115.06
MR	36.4132
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.89027
PM7_Total_Energy_ev	-2644.02362
PM7_Electronic_Energy_ev	-12887.57587
PM7_Dipole_Debye	2.3885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.693
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	193.52
PM7_COSMO_Volue_cubic_ang	199.26
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	10.693
PM7_Energy_Gap_ev	10.308
PM7_Global_Hardness_ev	5.154
PM7_Global_Softness_ev	0.19402405898331393
PM7_Chemical_Potential_ev	-5.539
PM7_Electronigativity_ev	5.539
PM7_Back_Donation_Energy_ev	-1.2885
PM7_Electrophilicity_ev	2.976379608071401
OPENEYE_Name	(4~{R},5~{R})-4,5,6-trihydroxy-3-oxo-hexanoic acid
SMILES	C(=O)(CC(=O)O)C(C(CO)O)O
Canonical_SMILES	OC[C@H]([C@H](C(=O)CC(=O)O)O)O
InChI	1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/f/h10H
InChI_3D	1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/t4-,6+/m1/s1
AuxInfo	1/1/N:3,4,1,6,2,5,10,7,12,8,9,11/E:(10,11)/F:3,4,1,6,2,5,10,7,12,9,8,11/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;s1s2;;s1;s4s5;d1;d2;s2;s4;s5;s6;s3;s3;s4;s4;s5;s6;s9;s10;s11;s12;/rC:;-1,-1.7321,0;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-2,3.4641,0;.366,1.366,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;-.75,-3.0311,0;-1.75,3.8971,0;.799,1.116,0;-2.299,1.4821,0;
Duplicates	ChEBI16622_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16622_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16622_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16622_t0.sdf