CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15588 (4994)

Formula C₄H₄O₅

MW 132.07

InChIKey BJEPYKJPYRNKOW-ICUIZDNCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP -1.0934

PSA 94.83

MR 26.0474

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.03314

PM7_Total_Energy_ev -2023.11212

PM7_Electronic_Energy_ev -7710.23757

PM7_Dipole_Debye 3.18297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.264

PM7_LUMO_Energy_ev 9.867

PM7_COSMO_Area_square_ang 148.09

PM7_COSMO_Volue_cubic_ang 138.46

PM7_Electron_Affinity_ev -9.867

PM7_Ionization_Energy_ev 1.264

PM7_Energy_Gap_ev 11.131

PM7_Global_Hardness_ev 5.5655

PM7_Global_Softness_ev 0.1796783757074836

PM7_Chemical_Potential_ev 4.3015

PM7_Electronigativity_ev -4.3015

PM7_Back_Donation_Energy_ev -1.391375

PM7_Electrophilicity_ev 1.6622857110771718

OPENEYE_Name (2~{R})-2-hydroxybutanedioate

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

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

InChI 1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/fC4H4O5/q-2

InChI_3D 1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1

AuxInfo 1/1/N:3,4,1,2,9,5,7,6,8/E:(6,7)(8,9)/F:m/E:m/rA:13cCCCCO-O-OOOHHHH/rB:;s1;s2s3;s1;s2;d1;d2;s4;s3;s3;s4;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2.299,-1.4821,0;

Duplicates ChEBI15588;ChEBI15589;ChEBI15595_s0;ChEBI91261_m3;ChEBI91262_m3

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15588.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15588.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15588.sdf

Formula	C₄H₄O₅
MW	132.07
InChIKey	BJEPYKJPYRNKOW-ICUIZDNCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	-1.0934
PSA	94.83
MR	26.0474
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.03314
PM7_Total_Energy_ev	-2023.11212
PM7_Electronic_Energy_ev	-7710.23757
PM7_Dipole_Debye	3.18297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.264
PM7_LUMO_Energy_ev	9.867
PM7_COSMO_Area_square_ang	148.09
PM7_COSMO_Volue_cubic_ang	138.46
PM7_Electron_Affinity_ev	-9.867
PM7_Ionization_Energy_ev	1.264
PM7_Energy_Gap_ev	11.131
PM7_Global_Hardness_ev	5.5655
PM7_Global_Softness_ev	0.1796783757074836
PM7_Chemical_Potential_ev	4.3015
PM7_Electronigativity_ev	-4.3015
PM7_Back_Donation_Energy_ev	-1.391375
PM7_Electrophilicity_ev	1.6622857110771718
OPENEYE_Name	(2~{R})-2-hydroxybutanedioate
SMILES	C(=O)(CC(C(=O)[O-])O)[O-]
Canonical_SMILES	OC(=O)C[C@H](C(=O)O)O
InChI	1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/fC4H4O5/q-2
InChI_3D	1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
AuxInfo	1/1/N:3,4,1,2,9,5,7,6,8/E:(6,7)(8,9)/F:m/E:m/rA:13cCCCCO-O-OOOHHHH/rB:;s1;s2s3;s1;s2;d1;d2;s4;s3;s3;s4;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2.299,-1.4821,0;
Duplicates	ChEBI15588;ChEBI15589;ChEBI15595_s0;ChEBI91261_m3;ChEBI91262_m3
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15588.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15588.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15588.sdf