CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37543 (12105)

Formula C₅H₆O₇

MW 178.1

InChIKey NPTTZSYLTYJCPR-LWEPWXOPNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP -2.7617

PSA 135.29

MR 33.178

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.05184

PM7_Total_Energy_ev -2763.99537

PM7_Electronic_Energy_ev -12879.46103

PM7_Dipole_Debye 4.25677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.993

PM7_LUMO_Energy_ev 9.031

PM7_COSMO_Area_square_ang 175.99

PM7_COSMO_Volue_cubic_ang 180.68

PM7_Electron_Affinity_ev -9.031

PM7_Ionization_Energy_ev 1.993

PM7_Energy_Gap_ev 11.024

PM7_Global_Hardness_ev 5.512

PM7_Global_Softness_ev 0.18142235123367198

PM7_Chemical_Potential_ev 3.519

PM7_Electronigativity_ev -3.519

PM7_Back_Donation_Energy_ev -1.378

PM7_Electrophilicity_ev 1.1233092343976778

OPENEYE_Name (2~{S},4~{S})-2,3,4-trihydroxypentanedioate

SMILES C(=O)(C(C(C(C(=O)[O-])O)O)O)[O-]

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

InChI 1/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/fC5H6O7/q-2

InChI_3D 1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m0/s1

AuxInfo 1/1/N:5,3,4,1,2,12,10,11,6,8,7,9/E:(2,3)(4,5)(7,8)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:18cCCCCCO-O-OOOOOHHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s3;s4;s5;s3;s4;s5;s10;s11;s12;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-3,-3.4641,0;1,0,0;-1.5,-4.3301,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;

Duplicates ChEBI37543;ChEBI37544

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37543.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37543.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37543.sdf

Formula	C₅H₆O₇
MW	178.1
InChIKey	NPTTZSYLTYJCPR-LWEPWXOPNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	-2.7617
PSA	135.29
MR	33.178
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.05184
PM7_Total_Energy_ev	-2763.99537
PM7_Electronic_Energy_ev	-12879.46103
PM7_Dipole_Debye	4.25677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.993
PM7_LUMO_Energy_ev	9.031
PM7_COSMO_Area_square_ang	175.99
PM7_COSMO_Volue_cubic_ang	180.68
PM7_Electron_Affinity_ev	-9.031
PM7_Ionization_Energy_ev	1.993
PM7_Energy_Gap_ev	11.024
PM7_Global_Hardness_ev	5.512
PM7_Global_Softness_ev	0.18142235123367198
PM7_Chemical_Potential_ev	3.519
PM7_Electronigativity_ev	-3.519
PM7_Back_Donation_Energy_ev	-1.378
PM7_Electrophilicity_ev	1.1233092343976778
OPENEYE_Name	(2~{S},4~{S})-2,3,4-trihydroxypentanedioate
SMILES	C(=O)(C(C(C(C(=O)[O-])O)O)O)[O-]
Canonical_SMILES	O[C@@H]([C@@H](C(=O)O)O)[C@@H](C(=O)O)O
InChI	1/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/fC5H6O7/q-2
InChI_3D	1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m0/s1
AuxInfo	1/1/N:5,3,4,1,2,12,10,11,6,8,7,9/E:(2,3)(4,5)(7,8)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:18cCCCCCO-O-OOOOOHHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s3;s4;s5;s3;s4;s5;s10;s11;s12;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-3,-3.4641,0;1,0,0;-1.5,-4.3301,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;
Duplicates	ChEBI37543;ChEBI37544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37543.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37543.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37543.sdf