CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3243_m2 (1138)

Formula C₄H₆O₆

MW 150.09

InChIKey FEWJPZIEWOKRBE-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 7

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 -1.58

logP -2.1226

PSA 115.06

MR 27.2092

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.85367

PM7_Total_Energy_ev -2344.57688

PM7_Electronic_Energy_ev -10242.07239

PM7_Dipole_Debye 1.31314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.244

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 153.78

PM7_COSMO_Volue_cubic_ang 154.3

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 11.244

PM7_Energy_Gap_ev 11.11

PM7_Global_Hardness_ev 5.555

PM7_Global_Softness_ev 0.18001800180018002

PM7_Chemical_Potential_ev -5.689

PM7_Electronigativity_ev 5.689

PM7_Back_Donation_Energy_ev -1.38875

PM7_Electrophilicity_ev 2.913116201620162

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

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

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

InChI 1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,9,10,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:3,4,1,2,9,10,7,5,8,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/rA:16cCCCCOOOOOOHHHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s3;s4;s3;s4;s7;s8;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;.366,-1.366,0;-1.866,-1.2321,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates ChEBI3243_m2;ChEBI6445_m2;ChEBI6906_m1;ChEBI10126_m3;ChEBI15671;ChEBI15672;ChEBI15673;ChEBI15674_s0;ChEBI31497_m2;ChEBI31688_m2;ChEBI31816_m2;ChEBI31849_m2;ChEBI31907_m2;ChEBI32296_m2;ChEBI32296_m3;ChEBI34804_m1;ChEBI53750_m2;ChEBI53750_m3;ChEBI59757_m1;ChEBI64358_m2;ChEBI83353_m3;ChEBI84507_m2;ChEBI133014_m2;ChEBI140115_m2;ChEBI140115_m5;ChEBI183637_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3243_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3243_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3243_m2.sdf

Formula	C₄H₆O₆
MW	150.09
InChIKey	FEWJPZIEWOKRBE-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	7
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	-1.58
logP	-2.1226
PSA	115.06
MR	27.2092
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.85367
PM7_Total_Energy_ev	-2344.57688
PM7_Electronic_Energy_ev	-10242.07239
PM7_Dipole_Debye	1.31314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.244
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	153.78
PM7_COSMO_Volue_cubic_ang	154.3
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	11.244
PM7_Energy_Gap_ev	11.11
PM7_Global_Hardness_ev	5.555
PM7_Global_Softness_ev	0.18001800180018002
PM7_Chemical_Potential_ev	-5.689
PM7_Electronigativity_ev	5.689
PM7_Back_Donation_Energy_ev	-1.38875
PM7_Electrophilicity_ev	2.913116201620162
OPENEYE_Name	(2~{S},3~{S})-2,3-dihydroxybutanedioic acid
SMILES	C(=O)(C(C(C(=O)O)O)O)O
Canonical_SMILES	O[C@@H]([C@@H](C(=O)O)O)C(=O)O
InChI	1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,9,10,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:3,4,1,2,9,10,7,5,8,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/rA:16cCCCCOOOOOOHHHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s3;s4;s3;s4;s7;s8;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;.366,-1.366,0;-1.866,-1.2321,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	ChEBI3243_m2;ChEBI6445_m2;ChEBI6906_m1;ChEBI10126_m3;ChEBI15671;ChEBI15672;ChEBI15673;ChEBI15674_s0;ChEBI31497_m2;ChEBI31688_m2;ChEBI31816_m2;ChEBI31849_m2;ChEBI31907_m2;ChEBI32296_m2;ChEBI32296_m3;ChEBI34804_m1;ChEBI53750_m2;ChEBI53750_m3;ChEBI59757_m1;ChEBI64358_m2;ChEBI83353_m3;ChEBI84507_m2;ChEBI133014_m2;ChEBI140115_m2;ChEBI140115_m5;ChEBI183637_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3243_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3243_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3243_m2.sdf