CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193953_s0 (107291)

Formula C₅H₁₀O₃

MW 118.13

InChIKey JYTYEGKJKIXWOJ-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 0.0895

PSA 57.53

MR 29.0826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.59286

PM7_Total_Energy_ev -1635.80575

PM7_Electronic_Energy_ev -7023.51955

PM7_Dipole_Debye 2.37117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.731

PM7_LUMO_Energy_ev 0.668

PM7_COSMO_Area_square_ang 155.49

PM7_COSMO_Volue_cubic_ang 150.22

PM7_Electron_Affinity_ev -0.668

PM7_Ionization_Energy_ev 10.731

PM7_Energy_Gap_ev 11.399

PM7_Global_Hardness_ev 5.6995

PM7_Global_Softness_ev 0.17545398719185892

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -1.424875

PM7_Electrophilicity_ev 2.22089588999035

OPENEYE_Name (2~{R})-4-hydroxy-2-methyl-butanoic acid

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

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

InChI 1/C5H10O3/c1-4(2-3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H10O3/c1-4(2-3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,8,6,7/E:(7,8)/F:2,3,4,5,1,8,7,6/rA:18cCCCCCOOOHHHHHHHHHH/rB:;;s3;s1s2s3;d1;s1;s4;s2;s2;s2;s3;s3;s4;s4;s5;s7;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-2.2321,.134,0;-.5,-.866,0;1,0,0;-.5,.866,0;-3.0981,.634,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-2.4821,-.299,0;-1.9821,.567,0;-.75,-1.299,0;-.25,1.299,0;-3.5311,.384,0;

Duplicates ChEBI193953_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193953_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193953_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193953_s0.sdf

Formula	C₅H₁₀O₃
MW	118.13
InChIKey	JYTYEGKJKIXWOJ-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	0.0895
PSA	57.53
MR	29.0826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.59286
PM7_Total_Energy_ev	-1635.80575
PM7_Electronic_Energy_ev	-7023.51955
PM7_Dipole_Debye	2.37117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.731
PM7_LUMO_Energy_ev	0.668
PM7_COSMO_Area_square_ang	155.49
PM7_COSMO_Volue_cubic_ang	150.22
PM7_Electron_Affinity_ev	-0.668
PM7_Ionization_Energy_ev	10.731
PM7_Energy_Gap_ev	11.399
PM7_Global_Hardness_ev	5.6995
PM7_Global_Softness_ev	0.17545398719185892
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-1.424875
PM7_Electrophilicity_ev	2.22089588999035
OPENEYE_Name	(2~{R})-4-hydroxy-2-methyl-butanoic acid
SMILES	C(=O)(C(C)CCO)O
Canonical_SMILES	OCC[C@H](C(=O)O)C
InChI	1/C5H10O3/c1-4(2-3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H10O3/c1-4(2-3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,8,6,7/E:(7,8)/F:2,3,4,5,1,8,7,6/rA:18cCCCCCOOOHHHHHHHHHH/rB:;;s3;s1s2s3;d1;s1;s4;s2;s2;s2;s3;s3;s4;s4;s5;s7;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-2.2321,.134,0;-.5,-.866,0;1,0,0;-.5,.866,0;-3.0981,.634,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-2.4821,-.299,0;-1.9821,.567,0;-.75,-1.299,0;-.25,1.299,0;-3.5311,.384,0;
Duplicates	ChEBI193953_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193953_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193953_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193953_s0.sdf