CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189177 (103426)

Formula C₅H₈O₆

MW 164.11

InChIKey QKDVEGVVCQTJPD-AUDIXQRPNA-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 2

Chiral_Centers 1

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 -1.87

logP -1.7309

PSA 115.06

MR 32.0542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.05084

PM7_Total_Energy_ev -2494.64984

PM7_Electronic_Energy_ev -11698.59535

PM7_Dipole_Debye 2.72716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.056

PM7_LUMO_Energy_ev 0.32

PM7_COSMO_Area_square_ang 171.88

PM7_COSMO_Volue_cubic_ang 175.54

PM7_Electron_Affinity_ev -0.32

PM7_Ionization_Energy_ev 11.056

PM7_Energy_Gap_ev 11.376

PM7_Global_Hardness_ev 5.688

PM7_Global_Softness_ev 0.17580872011251758

PM7_Chemical_Potential_ev -5.368

PM7_Electronigativity_ev 5.368

PM7_Back_Donation_Energy_ev -1.422

PM7_Electrophilicity_ev 2.533001406469761

OPENEYE_Name (2~{R})-2-hydroxy-2-(hydroxymethyl)butanedioic acid

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

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

InChI 1/C5H8O6/c6-2-5(11,4(9)10)1-3(7)8/h6,11H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H8O6/c6-2-5(11,4(9)10)1-3(7)8/h6,11H,1-2H2,(H,7,8)(H,9,10)/t5-/m1/s1

AuxInfo 1/1/N:3,4,1,2,5,10,6,8,7,9,11/E:(7,8)(9,10)/F:3,4,1,2,5,10,8,6,9,7,11/rA:19cCCCCCOOOOOOHHHHHHHH/rB:;s1;;s2s3s4;d1;d2;s1;s2;s4;s5;s3;s3;s4;s4;s8;s9;s10;s11;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.866,-.2321,0;-.5,.866,0;-2.7321,-1.7321,0;-2,-3.4641,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.25,1.299,0;-3.1651,-1.4821,0;-1.75,-3.8971,0;.299,-1.9821,0;

Duplicates ChEBI189177

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189177.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189177.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189177.sdf

Formula	C₅H₈O₆
MW	164.11
InChIKey	QKDVEGVVCQTJPD-AUDIXQRPNA-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	2
Chiral_Centers	1
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	-1.87
logP	-1.7309
PSA	115.06
MR	32.0542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.05084
PM7_Total_Energy_ev	-2494.64984
PM7_Electronic_Energy_ev	-11698.59535
PM7_Dipole_Debye	2.72716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.056
PM7_LUMO_Energy_ev	0.32
PM7_COSMO_Area_square_ang	171.88
PM7_COSMO_Volue_cubic_ang	175.54
PM7_Electron_Affinity_ev	-0.32
PM7_Ionization_Energy_ev	11.056
PM7_Energy_Gap_ev	11.376
PM7_Global_Hardness_ev	5.688
PM7_Global_Softness_ev	0.17580872011251758
PM7_Chemical_Potential_ev	-5.368
PM7_Electronigativity_ev	5.368
PM7_Back_Donation_Energy_ev	-1.422
PM7_Electrophilicity_ev	2.533001406469761
OPENEYE_Name	(2~{R})-2-hydroxy-2-(hydroxymethyl)butanedioic acid
SMILES	C(=O)(CC(C(=O)O)(CO)O)O
Canonical_SMILES	OC[C@@](C(=O)O)(CC(=O)O)O
InChI	1/C5H8O6/c6-2-5(11,4(9)10)1-3(7)8/h6,11H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H8O6/c6-2-5(11,4(9)10)1-3(7)8/h6,11H,1-2H2,(H,7,8)(H,9,10)/t5-/m1/s1
AuxInfo	1/1/N:3,4,1,2,5,10,6,8,7,9,11/E:(7,8)(9,10)/F:3,4,1,2,5,10,8,6,9,7,11/rA:19cCCCCCOOOOOOHHHHHHHH/rB:;s1;;s2s3s4;d1;d2;s1;s2;s4;s5;s3;s3;s4;s4;s8;s9;s10;s11;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.866,-.2321,0;-.5,.866,0;-2.7321,-1.7321,0;-2,-3.4641,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.25,1.299,0;-3.1651,-1.4821,0;-1.75,-3.8971,0;.299,-1.9821,0;
Duplicates	ChEBI189177
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189177.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189177.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189177.sdf