CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16142_t0 (5417)

Formula C₆H₁₀O₇

MW 194.14

InChIKey WTAHRPBPWHCMHW-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.39

logP -3.2849

PSA 135.29

MR 37.575

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.52543

PM7_Total_Energy_ev -2939.02628

PM7_Electronic_Energy_ev -14962.19231

PM7_Dipole_Debye 4.86535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.31

PM7_LUMO_Energy_ev -0.355

PM7_COSMO_Area_square_ang 202.61

PM7_COSMO_Volue_cubic_ang 212.69

PM7_Electron_Affinity_ev 0.355

PM7_Ionization_Energy_ev 10.31

PM7_Energy_Gap_ev 9.955

PM7_Global_Hardness_ev 4.9775

PM7_Global_Softness_ev 0.20090406830738322

PM7_Chemical_Potential_ev -5.3325

PM7_Electronigativity_ev 5.3325

PM7_Back_Donation_Energy_ev -1.244375

PM7_Electrophilicity_ev 2.856409467604219

OPENEYE_Name (2~{S},4~{R},5~{S})-2,4,5,6-tetrahydroxy-3-oxo-hexanoic acid

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

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

InChI 1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/f/h12H

InChI_3D 1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1

AuxInfo 1/1/N:3,6,5,1,4,2,10,13,12,7,11,8,9/E:(12,13)/F:3,6,5,1,4,2,10,13,12,7,11,9,8/rA:23cCCCCCCOOOOOOOHHHHHHHHHH/rB:;;s1s2;s1;s3s5;d1;d2;s2;s3;s4;s5;s6;s3;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.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;.366,1.366,0;-1.866,1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,-.616,0;-.933,.616,0;-.567,1.9821,0;-.75,-3.0311,0;-1.75,3.8971,0;.799,-1.116,0;.799,1.116,0;-2.299,1.4821,0;

Duplicates ChEBI16142_t0;ChEBI85257_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16142_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16142_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16142_t0.sdf

Formula	C₆H₁₀O₇
MW	194.14
InChIKey	WTAHRPBPWHCMHW-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.39
logP	-3.2849
PSA	135.29
MR	37.575
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.52543
PM7_Total_Energy_ev	-2939.02628
PM7_Electronic_Energy_ev	-14962.19231
PM7_Dipole_Debye	4.86535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.31
PM7_LUMO_Energy_ev	-0.355
PM7_COSMO_Area_square_ang	202.61
PM7_COSMO_Volue_cubic_ang	212.69
PM7_Electron_Affinity_ev	0.355
PM7_Ionization_Energy_ev	10.31
PM7_Energy_Gap_ev	9.955
PM7_Global_Hardness_ev	4.9775
PM7_Global_Softness_ev	0.20090406830738322
PM7_Chemical_Potential_ev	-5.3325
PM7_Electronigativity_ev	5.3325
PM7_Back_Donation_Energy_ev	-1.244375
PM7_Electrophilicity_ev	2.856409467604219
OPENEYE_Name	(2~{S},4~{R},5~{S})-2,4,5,6-tetrahydroxy-3-oxo-hexanoic acid
SMILES	C(=O)(C(C(=O)O)O)C(C(CO)O)O
Canonical_SMILES	OC[C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O
InChI	1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/f/h12H
InChI_3D	1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1
AuxInfo	1/1/N:3,6,5,1,4,2,10,13,12,7,11,8,9/E:(12,13)/F:3,6,5,1,4,2,10,13,12,7,11,9,8/rA:23cCCCCCCOOOOOOOHHHHHHHHHH/rB:;;s1s2;s1;s3s5;d1;d2;s2;s3;s4;s5;s6;s3;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.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;.366,1.366,0;-1.866,1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,-.616,0;-.933,.616,0;-.567,1.9821,0;-.75,-3.0311,0;-1.75,3.8971,0;.799,-1.116,0;.799,1.116,0;-2.299,1.4821,0;
Duplicates	ChEBI16142_t0;ChEBI85257_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16142_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16142_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16142_t0.sdf