CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187913_s0 (102288)

Formula C₅H₈O₆

MW 164.11

InChIKey FTWPXBYNGOWCHI-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.33

logP -1.7325

PSA 115.06

MR 32.0162

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.54375

PM7_Total_Energy_ev -2494.6611

PM7_Electronic_Energy_ev -11488.21558

PM7_Dipole_Debye 2.16691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.058

PM7_LUMO_Energy_ev 0.194

PM7_COSMO_Area_square_ang 174.5

PM7_COSMO_Volue_cubic_ang 174.49

PM7_Electron_Affinity_ev -0.194

PM7_Ionization_Energy_ev 11.058

PM7_Energy_Gap_ev 11.252

PM7_Global_Hardness_ev 5.626

PM7_Global_Softness_ev 0.17774617845716317

PM7_Chemical_Potential_ev -5.432

PM7_Electronigativity_ev 5.432

PM7_Back_Donation_Energy_ev -1.4065

PM7_Electrophilicity_ev 2.6223448275862067

OPENEYE_Name (2~{S},4~{R})-2,4-dihydroxypentanedioic acid

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

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

InChI 1/C5H8O6/c6-2(4(8)9)1-3(7)5(10)11/h2-3,6-7H,1H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C5H8O6/c6-2(4(8)9)1-3(7)5(10)11/h2-3,6-7H,1H2,(H,8,9)(H,10,11)/t2-,3+

AuxInfo 1/1/N:3,4,5,1,2,10,11,6,8,7,9/E:(2,3)(4,5)(6,7)(8,9,10,11)/gE:(1,2)/F:3,4,5,1,2,10,11,8,6,9,7/E:(2,3)(4,5)(6,7)(8,10)(9,11)/rA:19cCCCCCOOOOOOHHHHHHHH/rB:;;s1s3;s2s3;d1;d2;s1;s2;s4;s5;s3;s3;s4;s5;s8;s9;s10;s11;/rC:;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;1,0,0;-3,-3.4641,0;-.5,.866,0;-1.5,-4.3301,0;.366,-1.366,0;-2.366,-2.0981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.067,-2.8481,0;-.25,1.299,0;-1.75,-4.7631,0;.799,-1.116,0;-2.799,-2.3481,0;

Duplicates ChEBI187913_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187913_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187913_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187913_s0.sdf

Formula	C₅H₈O₆
MW	164.11
InChIKey	FTWPXBYNGOWCHI-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.33
logP	-1.7325
PSA	115.06
MR	32.0162
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.54375
PM7_Total_Energy_ev	-2494.6611
PM7_Electronic_Energy_ev	-11488.21558
PM7_Dipole_Debye	2.16691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.058
PM7_LUMO_Energy_ev	0.194
PM7_COSMO_Area_square_ang	174.5
PM7_COSMO_Volue_cubic_ang	174.49
PM7_Electron_Affinity_ev	-0.194
PM7_Ionization_Energy_ev	11.058
PM7_Energy_Gap_ev	11.252
PM7_Global_Hardness_ev	5.626
PM7_Global_Softness_ev	0.17774617845716317
PM7_Chemical_Potential_ev	-5.432
PM7_Electronigativity_ev	5.432
PM7_Back_Donation_Energy_ev	-1.4065
PM7_Electrophilicity_ev	2.6223448275862067
OPENEYE_Name	(2~{S},4~{R})-2,4-dihydroxypentanedioic acid
SMILES	C(=O)(C(CC(C(=O)O)O)O)O
Canonical_SMILES	O[C@H](C(=O)O)C[C@H](C(=O)O)O
InChI	1/C5H8O6/c6-2(4(8)9)1-3(7)5(10)11/h2-3,6-7H,1H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C5H8O6/c6-2(4(8)9)1-3(7)5(10)11/h2-3,6-7H,1H2,(H,8,9)(H,10,11)/t2-,3+
AuxInfo	1/1/N:3,4,5,1,2,10,11,6,8,7,9/E:(2,3)(4,5)(6,7)(8,9,10,11)/gE:(1,2)/F:3,4,5,1,2,10,11,8,6,9,7/E:(2,3)(4,5)(6,7)(8,10)(9,11)/rA:19cCCCCCOOOOOOHHHHHHHH/rB:;;s1s3;s2s3;d1;d2;s1;s2;s4;s5;s3;s3;s4;s5;s8;s9;s10;s11;/rC:;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;1,0,0;-3,-3.4641,0;-.5,.866,0;-1.5,-4.3301,0;.366,-1.366,0;-2.366,-2.0981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.067,-2.8481,0;-.25,1.299,0;-1.75,-4.7631,0;.799,-1.116,0;-2.799,-2.3481,0;
Duplicates	ChEBI187913_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187913_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187913_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187913_s0.sdf