CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49258 (14208)

Formula C₆H₁₁O₄

MW 147.15

InChIKey PDGXJDXVGMHUIR-QYJRJERENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

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 0.11

logP -0.4071

PSA 77.76

MR 35.0894

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.79726

PM7_Total_Energy_ev -2069.35924

PM7_Electronic_Energy_ev -10128.11517

PM7_Dipole_Debye 7.97121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.037

PM7_LUMO_Energy_ev 6.383

PM7_COSMO_Area_square_ang 169.39

PM7_COSMO_Volue_cubic_ang 178.39

PM7_Electron_Affinity_ev -6.383

PM7_Ionization_Energy_ev 5.037

PM7_Energy_Gap_ev 11.42

PM7_Global_Hardness_ev 5.71

PM7_Global_Softness_ev 0.17513134851138354

PM7_Chemical_Potential_ev 0.673

PM7_Electronigativity_ev -0.673

PM7_Back_Donation_Energy_ev -1.4275

PM7_Electrophilicity_ev 0.039661033274956216

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

SMILES C(=O)(C(C(C)(CC)O)O)[O-]

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

InChI 1/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/fC6H11O4/q-1

InChI_3D 1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,9,7,8,10/E:(8,9)/F:m/E:m/rA:21cCCCCCCO-OOOHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s1;d1;s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s9;s10;/rC:;-2,-3.4641,0;-.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;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.366,.134,0;-2.299,-1.4821,0;

Duplicates ChEBI49258

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49258.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49258.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49258.sdf

Formula	C₆H₁₁O₄
MW	147.15
InChIKey	PDGXJDXVGMHUIR-QYJRJERENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
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	0.11
logP	-0.4071
PSA	77.76
MR	35.0894
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.79726
PM7_Total_Energy_ev	-2069.35924
PM7_Electronic_Energy_ev	-10128.11517
PM7_Dipole_Debye	7.97121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.037
PM7_LUMO_Energy_ev	6.383
PM7_COSMO_Area_square_ang	169.39
PM7_COSMO_Volue_cubic_ang	178.39
PM7_Electron_Affinity_ev	-6.383
PM7_Ionization_Energy_ev	5.037
PM7_Energy_Gap_ev	11.42
PM7_Global_Hardness_ev	5.71
PM7_Global_Softness_ev	0.17513134851138354
PM7_Chemical_Potential_ev	0.673
PM7_Electronigativity_ev	-0.673
PM7_Back_Donation_Energy_ev	-1.4275
PM7_Electrophilicity_ev	0.039661033274956216
OPENEYE_Name	(2~{R},3~{R})-2,3-dihydroxy-3-methyl-pentanoate
SMILES	C(=O)(C(C(C)(CC)O)O)[O-]
Canonical_SMILES	CC[C@]([C@H](C(=O)O)O)(O)C
InChI	1/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/fC6H11O4/q-1
InChI_3D	1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,9,7,8,10/E:(8,9)/F:m/E:m/rA:21cCCCCCCO-OOOHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s1;d1;s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s9;s10;/rC:;-2,-3.4641,0;-.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;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.366,.134,0;-2.299,-1.4821,0;
Duplicates	ChEBI49258
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49258.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49258.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49258.sdf