CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37051_s0 (11997)

Formula C₅H₁₀O₃

MW 118.13

InChIKey VEXDRERIMPLZLU-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 2

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

logP 0.0879

PSA 57.53

MR 29.0826

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.89315

PM7_Total_Energy_ev -1635.81455

PM7_Electronic_Energy_ev -7211.13873

PM7_Dipole_Debye 3.56917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.702

PM7_LUMO_Energy_ev 0.93

PM7_COSMO_Area_square_ang 151.96

PM7_COSMO_Volue_cubic_ang 150.68

PM7_Electron_Affinity_ev -0.93

PM7_Ionization_Energy_ev 10.702

PM7_Energy_Gap_ev 11.632

PM7_Global_Hardness_ev 5.816

PM7_Global_Softness_ev 0.171939477303989

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -1.454

PM7_Electrophilicity_ev 2.05235522696011

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

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

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

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

InChI_3D 1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/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:;;s1s2;s3s4;d1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s5;s7;s8;/rC:;.366,-1.366,0;-2.2321,.134,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.4821,-.299,0;-2.6651,.384,0;-1.9821,.567,0;-.75,-1.299,0;-1.116,.067,0;-.25,1.299,0;-2.366,-1.2321,0;

Duplicates ChEBI37051_s0;ChEBI37052;ChEBI165405;ChEBI168648;ChEBI173461

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37051_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37051_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37051_s0.sdf

Formula	C₅H₁₀O₃
MW	118.13
InChIKey	VEXDRERIMPLZLU-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	2
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
logP	0.0879
PSA	57.53
MR	29.0826
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.89315
PM7_Total_Energy_ev	-1635.81455
PM7_Electronic_Energy_ev	-7211.13873
PM7_Dipole_Debye	3.56917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.702
PM7_LUMO_Energy_ev	0.93
PM7_COSMO_Area_square_ang	151.96
PM7_COSMO_Volue_cubic_ang	150.68
PM7_Electron_Affinity_ev	-0.93
PM7_Ionization_Energy_ev	10.702
PM7_Energy_Gap_ev	11.632
PM7_Global_Hardness_ev	5.816
PM7_Global_Softness_ev	0.171939477303989
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-1.454
PM7_Electrophilicity_ev	2.05235522696011
OPENEYE_Name	(2~{S},3~{S})-3-hydroxy-2-methyl-butanoic acid
SMILES	C(=O)(C(C)C(C)O)O
Canonical_SMILES	C[C@@H]([C@@H](C(=O)O)C)O
InChI	1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/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:;;s1s2;s3s4;d1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s5;s7;s8;/rC:;.366,-1.366,0;-2.2321,.134,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.4821,-.299,0;-2.6651,.384,0;-1.9821,.567,0;-.75,-1.299,0;-1.116,.067,0;-.25,1.299,0;-2.366,-1.2321,0;
Duplicates	ChEBI37051_s0;ChEBI37052;ChEBI165405;ChEBI168648;ChEBI173461
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37051_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37051_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37051_s0.sdf