CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6650_s0 (2970)

Formula C₄H₆O₅

MW 134.09

InChIKey BJEPYKJPYRNKOW-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP -1.0934

PSA 94.83

MR 26.0474

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.58948

PM7_Total_Energy_ev -2049.61907

PM7_Electronic_Energy_ev -8332.43541

PM7_Dipole_Debye 1.37653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.254

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 149.17

PM7_COSMO_Volue_cubic_ang 142.61

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 11.254

PM7_Energy_Gap_ev 11.362

PM7_Global_Hardness_ev 5.681

PM7_Global_Softness_ev 0.17602534765006161

PM7_Chemical_Potential_ev -5.573

PM7_Electronigativity_ev 5.573

PM7_Back_Donation_Energy_ev -1.42025

PM7_Electrophilicity_ev 2.7335265798274953

OPENEYE_Name (2~{S})-2-hydroxybutanedioic acid

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)/f/h6,8H

InChI_3D 1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,9,5,7,6,8/E:(6,7)(8,9)/F:3,4,1,2,9,7,5,8,6/rA:15cCCCCOOOOOHHHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s4;s3;s3;s4;s7;s8;s9;/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;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;-2.299,-1.4821,0;

Duplicates ChEBI6650_s0;ChEBI30796;ChEBI30797;ChEBI50213_m2_s0;ChEBI53781_m2_s0;ChEBI72319_m2;ChEBI182031_m2_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6650_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6650_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6650_s0.sdf

Formula	C₄H₆O₅
MW	134.09
InChIKey	BJEPYKJPYRNKOW-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	-1.0934
PSA	94.83
MR	26.0474
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.58948
PM7_Total_Energy_ev	-2049.61907
PM7_Electronic_Energy_ev	-8332.43541
PM7_Dipole_Debye	1.37653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.254
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	149.17
PM7_COSMO_Volue_cubic_ang	142.61
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	11.254
PM7_Energy_Gap_ev	11.362
PM7_Global_Hardness_ev	5.681
PM7_Global_Softness_ev	0.17602534765006161
PM7_Chemical_Potential_ev	-5.573
PM7_Electronigativity_ev	5.573
PM7_Back_Donation_Energy_ev	-1.42025
PM7_Electrophilicity_ev	2.7335265798274953
OPENEYE_Name	(2~{S})-2-hydroxybutanedioic acid
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)/f/h6,8H
InChI_3D	1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,9,5,7,6,8/E:(6,7)(8,9)/F:3,4,1,2,9,7,5,8,6/rA:15cCCCCOOOOOHHHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s4;s3;s3;s4;s7;s8;s9;/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;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;-2.299,-1.4821,0;
Duplicates	ChEBI6650_s0;ChEBI30796;ChEBI30797;ChEBI50213_m2_s0;ChEBI53781_m2_s0;ChEBI72319_m2;ChEBI182031_m2_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6650_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6650_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6650_s0.sdf