CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188292 (102641)

Formula C₅H₁₀O₆

MW 166.13

InChIKey WCFGGAKDAXZIAM-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP -2.8524

PSA 118.22

MR 32.606

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.88834

PM7_Total_Energy_ev -2521.22317

PM7_Electronic_Energy_ev -12310.92565

PM7_Dipole_Debye 3.64432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.793

PM7_LUMO_Energy_ev 0.428

PM7_COSMO_Area_square_ang 176.21

PM7_COSMO_Volue_cubic_ang 183.14

PM7_Electron_Affinity_ev -0.428

PM7_Ionization_Energy_ev 10.793

PM7_Energy_Gap_ev 11.221

PM7_Global_Hardness_ev 5.6105

PM7_Global_Softness_ev 0.17823723375813208

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -1.402625

PM7_Electrophilicity_ev 2.3935751047143747

OPENEYE_Name (2~{R})-2,3,4-trihydroxy-3-(hydroxymethyl)butanoic acid

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

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

InChI 1/C5H10O6/c6-1-5(11,2-7)3(8)4(9)10/h3,6-8,11H,1-2H2,(H,9,10)/f/h9H

InChI_3D 1S/C5H10O6/c6-1-5(11,2-7)3(8)4(9)10/h3,6-8,11H,1-2H2,(H,9,10)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,8,9,10,6,7,11/E:(1,2)(6,7)(9,10)/F:2,3,4,1,5,8,9,10,7,6,11/E:(1,2)(6,7)/rA:21cCCCCCOOOOOOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s7;s8;s9;s10;s11;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;.7321,-2.7321,0;-2,-3.4641,0;-1.366,-.366,0;-1.866,-1.2321,0;.116,-1.799,0;-.384,-2.6651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.067,-1.116,0;-.25,1.299,0;1.1651,-2.4821,0;-1.75,-3.8971,0;-1.366,.134,0;-2.299,-1.4821,0;

Duplicates ChEBI188292

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188292.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188292.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188292.sdf

Formula	C₅H₁₀O₆
MW	166.13
InChIKey	WCFGGAKDAXZIAM-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	-2.8524
PSA	118.22
MR	32.606
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.88834
PM7_Total_Energy_ev	-2521.22317
PM7_Electronic_Energy_ev	-12310.92565
PM7_Dipole_Debye	3.64432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.793
PM7_LUMO_Energy_ev	0.428
PM7_COSMO_Area_square_ang	176.21
PM7_COSMO_Volue_cubic_ang	183.14
PM7_Electron_Affinity_ev	-0.428
PM7_Ionization_Energy_ev	10.793
PM7_Energy_Gap_ev	11.221
PM7_Global_Hardness_ev	5.6105
PM7_Global_Softness_ev	0.17823723375813208
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-1.402625
PM7_Electrophilicity_ev	2.3935751047143747
OPENEYE_Name	(2~{R})-2,3,4-trihydroxy-3-(hydroxymethyl)butanoic acid
SMILES	C(=O)(C(C(CO)(CO)O)O)O
Canonical_SMILES	OCC([C@H](C(=O)O)O)(CO)O
InChI	1/C5H10O6/c6-1-5(11,2-7)3(8)4(9)10/h3,6-8,11H,1-2H2,(H,9,10)/f/h9H
InChI_3D	1S/C5H10O6/c6-1-5(11,2-7)3(8)4(9)10/h3,6-8,11H,1-2H2,(H,9,10)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,8,9,10,6,7,11/E:(1,2)(6,7)(9,10)/F:2,3,4,1,5,8,9,10,7,6,11/E:(1,2)(6,7)/rA:21cCCCCCOOOOOOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s7;s8;s9;s10;s11;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;.7321,-2.7321,0;-2,-3.4641,0;-1.366,-.366,0;-1.866,-1.2321,0;.116,-1.799,0;-.384,-2.6651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.067,-1.116,0;-.25,1.299,0;1.1651,-2.4821,0;-1.75,-3.8971,0;-1.366,.134,0;-2.299,-1.4821,0;
Duplicates	ChEBI188292
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188292.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188292.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188292.sdf