CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15582 (4990)

Formula C₆H₁₀O₅

MW 162.14

InChIKey WTIIULQJLZEHGZ-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

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 -0.95

logP -0.4573

PSA 94.83

MR 35.6994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.1096

PM7_Total_Energy_ev -2349.62061

PM7_Electronic_Energy_ev -11601.68656

PM7_Dipole_Debye 2.36708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.05

PM7_LUMO_Energy_ev 0.08

PM7_COSMO_Area_square_ang 177.01

PM7_COSMO_Volue_cubic_ang 186.55

PM7_Electron_Affinity_ev -0.08

PM7_Ionization_Energy_ev 11.05

PM7_Energy_Gap_ev 11.13

PM7_Global_Hardness_ev 5.565

PM7_Global_Softness_ev 0.17969451931716082

PM7_Chemical_Potential_ev -5.485

PM7_Electronigativity_ev 5.485

PM7_Back_Donation_Energy_ev -1.39125

PM7_Electrophilicity_ev 2.7030750224618147

OPENEYE_Name (2~{R},3~{S})-2-hydroxy-2,3-dimethyl-butanedioic acid

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

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

InChI 1/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:3,4,5,1,2,6,9,7,10,8,11/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;;;s1s3;s2s4s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s4;s5;s9;s10;s11;/rC:;-1.866,-1.2321,0;.366,-1.366,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.7321,-1.7321,0;-.5,.866,0;-1.866,-.2321,0;-.134,-2.2321,0;.116,-1.799,0;.799,-1.616,0;.616,-.933,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.933,-.616,0;-.25,1.299,0;-2.299,.0179,0;-.134,-2.7321,0;

Duplicates ChEBI15582;ChEBI15590_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15582.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15582.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15582.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	WTIIULQJLZEHGZ-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
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	-0.95
logP	-0.4573
PSA	94.83
MR	35.6994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.1096
PM7_Total_Energy_ev	-2349.62061
PM7_Electronic_Energy_ev	-11601.68656
PM7_Dipole_Debye	2.36708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.05
PM7_LUMO_Energy_ev	0.08
PM7_COSMO_Area_square_ang	177.01
PM7_COSMO_Volue_cubic_ang	186.55
PM7_Electron_Affinity_ev	-0.08
PM7_Ionization_Energy_ev	11.05
PM7_Energy_Gap_ev	11.13
PM7_Global_Hardness_ev	5.565
PM7_Global_Softness_ev	0.17969451931716082
PM7_Chemical_Potential_ev	-5.485
PM7_Electronigativity_ev	5.485
PM7_Back_Donation_Energy_ev	-1.39125
PM7_Electrophilicity_ev	2.7030750224618147
OPENEYE_Name	(2~{R},3~{S})-2-hydroxy-2,3-dimethyl-butanedioic acid
SMILES	C(=O)(C(C)C(C(=O)O)(C)O)O
Canonical_SMILES	OC(=O)[C@H]([C@](C(=O)O)(O)C)C
InChI	1/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:3,4,5,1,2,6,9,7,10,8,11/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;;;s1s3;s2s4s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s4;s5;s9;s10;s11;/rC:;-1.866,-1.2321,0;.366,-1.366,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.7321,-1.7321,0;-.5,.866,0;-1.866,-.2321,0;-.134,-2.2321,0;.116,-1.799,0;.799,-1.616,0;.616,-.933,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.933,-.616,0;-.25,1.299,0;-2.299,.0179,0;-.134,-2.7321,0;
Duplicates	ChEBI15582;ChEBI15590_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15582.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15582.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15582.sdf