CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20910 (7286)

Formula C₅H₈O₇

MW 180.11

InChIKey NPTTZSYLTYJCPR-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.56

logP -2.7617

PSA 135.29

MR 33.178

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.48262

PM7_Total_Energy_ev -2789.78171

PM7_Electronic_Energy_ev -13348.56269

PM7_Dipole_Debye 3.43294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.944

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 180.96

PM7_COSMO_Volue_cubic_ang 184.86

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 10.944

PM7_Energy_Gap_ev 10.695

PM7_Global_Hardness_ev 5.3475

PM7_Global_Softness_ev 0.18700327255726976

PM7_Chemical_Potential_ev -5.5965

PM7_Electronigativity_ev 5.5965

PM7_Back_Donation_Energy_ev -1.336875

PM7_Electrophilicity_ev 2.9285471949509114

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

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)/f/h9,11H

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:5,3,4,1,2,12,10,11,8,6,9,7/E:(2,3)(4,5)(7,8)(9,11)(10,12)/rA:20cCCCCCOOOOOOOHHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s1;s2;s3;s4;s5;s3;s4;s5;s8;s9;s10;s11;s12;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-.5,.866,0;-3,-3.4641,0;.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;-.25,1.299,0;-3.25,-3.8971,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;

Duplicates ChEBI20910;ChEBI21226

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20910.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20910.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20910.sdf

Formula	C₅H₈O₇
MW	180.11
InChIKey	NPTTZSYLTYJCPR-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.56
logP	-2.7617
PSA	135.29
MR	33.178
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.48262
PM7_Total_Energy_ev	-2789.78171
PM7_Electronic_Energy_ev	-13348.56269
PM7_Dipole_Debye	3.43294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.944
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	180.96
PM7_COSMO_Volue_cubic_ang	184.86
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	10.944
PM7_Energy_Gap_ev	10.695
PM7_Global_Hardness_ev	5.3475
PM7_Global_Softness_ev	0.18700327255726976
PM7_Chemical_Potential_ev	-5.5965
PM7_Electronigativity_ev	5.5965
PM7_Back_Donation_Energy_ev	-1.336875
PM7_Electrophilicity_ev	2.9285471949509114
OPENEYE_Name	(2~{S},4~{S})-2,3,4-trihydroxypentanedioic acid
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)/f/h9,11H
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:5,3,4,1,2,12,10,11,8,6,9,7/E:(2,3)(4,5)(7,8)(9,11)(10,12)/rA:20cCCCCCOOOOOOOHHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s1;s2;s3;s4;s5;s3;s4;s5;s8;s9;s10;s11;s12;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-.5,.866,0;-3,-3.4641,0;.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;-.25,1.299,0;-3.25,-3.8971,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;
Duplicates	ChEBI20910;ChEBI21226
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20910.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20910.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20910.sdf