CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15684 (5081)

Formula C₅H₁₀O₄

MW 134.13

InChIKey JTEYKUFKXGDTEU-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP -0.7972

PSA 77.76

MR 30.2824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.06164

PM7_Total_Energy_ev -1931.12826

PM7_Electronic_Energy_ev -8858.87284

PM7_Dipole_Debye 2.2494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.98

PM7_LUMO_Energy_ev 0.412

PM7_COSMO_Area_square_ang 158.58

PM7_COSMO_Volue_cubic_ang 162.04

PM7_Electron_Affinity_ev -0.412

PM7_Ionization_Energy_ev 10.98

PM7_Energy_Gap_ev 11.392

PM7_Global_Hardness_ev 5.696

PM7_Global_Softness_ev 0.175561797752809

PM7_Chemical_Potential_ev -5.284

PM7_Electronigativity_ev 5.284

PM7_Back_Donation_Energy_ev -1.424

PM7_Electrophilicity_ev 2.4509002808988765

OPENEYE_Name (2~{R})-2,3-dihydroxy-3-methyl-butanoic acid

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

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

InChI 1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,8,6,7,9/E:(1,2)(7,8)/F:2,3,4,1,5,8,7,6,9/E:(1,2)/rA:19cCCCCCOOOOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s4;s5;s2;s2;s2;s3;s3;s3;s4;s7;s8;s9;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-1.866,-1.2321,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.25,1.299,0;-1.366,.134,0;-2.299,-1.4821,0;

Duplicates ChEBI15684;ChEBI15689_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15684.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15684.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15684.sdf

Formula	C₅H₁₀O₄
MW	134.13
InChIKey	JTEYKUFKXGDTEU-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	-0.7972
PSA	77.76
MR	30.2824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.06164
PM7_Total_Energy_ev	-1931.12826
PM7_Electronic_Energy_ev	-8858.87284
PM7_Dipole_Debye	2.2494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.98
PM7_LUMO_Energy_ev	0.412
PM7_COSMO_Area_square_ang	158.58
PM7_COSMO_Volue_cubic_ang	162.04
PM7_Electron_Affinity_ev	-0.412
PM7_Ionization_Energy_ev	10.98
PM7_Energy_Gap_ev	11.392
PM7_Global_Hardness_ev	5.696
PM7_Global_Softness_ev	0.175561797752809
PM7_Chemical_Potential_ev	-5.284
PM7_Electronigativity_ev	5.284
PM7_Back_Donation_Energy_ev	-1.424
PM7_Electrophilicity_ev	2.4509002808988765
OPENEYE_Name	(2~{R})-2,3-dihydroxy-3-methyl-butanoic acid
SMILES	C(=O)(C(C(C)(C)O)O)O
Canonical_SMILES	OC(=O)[C@@H](C(O)(C)C)O
InChI	1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,8,6,7,9/E:(1,2)(7,8)/F:2,3,4,1,5,8,7,6,9/E:(1,2)/rA:19cCCCCCOOOOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s4;s5;s2;s2;s2;s3;s3;s3;s4;s7;s8;s9;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-1.866,-1.2321,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.25,1.299,0;-1.366,.134,0;-2.299,-1.4821,0;
Duplicates	ChEBI15684;ChEBI15689_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15684.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15684.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15684.sdf