CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46415 (13633)

Formula C₅H₁₀O₃

MW 118.13

InChIKey NGEWQZIDQIYUNV-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 4

Unbranched_Chain 1

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 -0.22

logP 0.0879

PSA 57.53

MR 29.0826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.99017

PM7_Total_Energy_ev -1635.76534

PM7_Electronic_Energy_ev -7171.31878

PM7_Dipole_Debye 2.04257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.868

PM7_LUMO_Energy_ev 0.401

PM7_COSMO_Area_square_ang 152.21

PM7_COSMO_Volue_cubic_ang 149.96

PM7_Electron_Affinity_ev -0.401

PM7_Ionization_Energy_ev 10.868

PM7_Energy_Gap_ev 11.269

PM7_Global_Hardness_ev 5.6345

PM7_Global_Softness_ev 0.17747803709290974

PM7_Chemical_Potential_ev -5.2335

PM7_Electronigativity_ev 5.2335

PM7_Back_Donation_Energy_ev -1.408625

PM7_Electrophilicity_ev 2.4305193229212887

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

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

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

InChI 1/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1

AuxInfo 1/1/N:2,3,5,4,1,8,6,7/E:(1,2)(7,8)/F:2,3,5,4,1,8,7,6/E:(1,2)/rA:18cCCCCCOOOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s4;s2;s2;s2;s3;s3;s3;s4;s5;s7;s8;/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;-.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;-1.433,-1.4821,0;-.25,1.299,0;-1.366,.134,0;

Duplicates ChEBI46415;ChEBI60631;ChEBI60645_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46415.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46415.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46415.sdf

Formula	C₅H₁₀O₃
MW	118.13
InChIKey	NGEWQZIDQIYUNV-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	4
Unbranched_Chain	1
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	-0.22
logP	0.0879
PSA	57.53
MR	29.0826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.99017
PM7_Total_Energy_ev	-1635.76534
PM7_Electronic_Energy_ev	-7171.31878
PM7_Dipole_Debye	2.04257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.868
PM7_LUMO_Energy_ev	0.401
PM7_COSMO_Area_square_ang	152.21
PM7_COSMO_Volue_cubic_ang	149.96
PM7_Electron_Affinity_ev	-0.401
PM7_Ionization_Energy_ev	10.868
PM7_Energy_Gap_ev	11.269
PM7_Global_Hardness_ev	5.6345
PM7_Global_Softness_ev	0.17747803709290974
PM7_Chemical_Potential_ev	-5.2335
PM7_Electronigativity_ev	5.2335
PM7_Back_Donation_Energy_ev	-1.408625
PM7_Electrophilicity_ev	2.4305193229212887
OPENEYE_Name	(2~{R})-2-hydroxy-3-methyl-butanoic acid
SMILES	C(=O)(C(C(C)C)O)O
Canonical_SMILES	O[C@@H](C(=O)O)C(C)C
InChI	1/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1
AuxInfo	1/1/N:2,3,5,4,1,8,6,7/E:(1,2)(7,8)/F:2,3,5,4,1,8,7,6/E:(1,2)/rA:18cCCCCCOOOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s4;s2;s2;s2;s3;s3;s3;s4;s5;s7;s8;/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;-.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;-1.433,-1.4821,0;-.25,1.299,0;-1.366,.134,0;
Duplicates	ChEBI46415;ChEBI60631;ChEBI60645_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46415.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46415.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46415.sdf