CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11424_s0 (4804)

Formula C₅H₉O₄

MW 133.12

InChIKey JTEYKUFKXGDTEU-HCAXECCYNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP -0.7972

PSA 77.76

MR 30.2824

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.40583

PM7_Total_Energy_ev -1919.63292

PM7_Electronic_Energy_ev -8686.02006

PM7_Dipole_Debye 6.80478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.945

PM7_LUMO_Energy_ev 6.235

PM7_COSMO_Area_square_ang 154.44

PM7_COSMO_Volue_cubic_ang 157.44

PM7_Electron_Affinity_ev -6.235

PM7_Ionization_Energy_ev 4.945

PM7_Energy_Gap_ev 11.18

PM7_Global_Hardness_ev 5.59

PM7_Global_Softness_ev 0.17889087656529518

PM7_Chemical_Potential_ev 0.645

PM7_Electronigativity_ev -0.645

PM7_Back_Donation_Energy_ev -1.3975

PM7_Electrophilicity_ev 0.03721153846153846

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

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)/p-1/fC5H9O4/q-1

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:m/E:m/rA:18cCCCCCO-OOOHHHHHHHHH/rB:;;s1;s2s3s4;s1;d1;s4;s5;s2;s2;s2;s3;s3;s3;s4;s8;s9;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-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;-1.366,.134,0;-2.299,-1.4821,0;

Duplicates ChEBI11424_s0;ChEBI49072

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11424_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11424_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11424_s0.sdf

Formula	C₅H₉O₄
MW	133.12
InChIKey	JTEYKUFKXGDTEU-HCAXECCYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	-0.7972
PSA	77.76
MR	30.2824
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.40583
PM7_Total_Energy_ev	-1919.63292
PM7_Electronic_Energy_ev	-8686.02006
PM7_Dipole_Debye	6.80478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.945
PM7_LUMO_Energy_ev	6.235
PM7_COSMO_Area_square_ang	154.44
PM7_COSMO_Volue_cubic_ang	157.44
PM7_Electron_Affinity_ev	-6.235
PM7_Ionization_Energy_ev	4.945
PM7_Energy_Gap_ev	11.18
PM7_Global_Hardness_ev	5.59
PM7_Global_Softness_ev	0.17889087656529518
PM7_Chemical_Potential_ev	0.645
PM7_Electronigativity_ev	-0.645
PM7_Back_Donation_Energy_ev	-1.3975
PM7_Electrophilicity_ev	0.03721153846153846
OPENEYE_Name	(2~{R})-2,3-dihydroxy-3-methyl-butanoate
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)/p-1/fC5H9O4/q-1
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:m/E:m/rA:18cCCCCCO-OOOHHHHHHHHH/rB:;;s1;s2s3s4;s1;d1;s4;s5;s2;s2;s2;s3;s3;s3;s4;s8;s9;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-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;-1.366,.134,0;-2.299,-1.4821,0;
Duplicates	ChEBI11424_s0;ChEBI49072
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11424_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11424_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11424_s0.sdf