CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18790 (7055)

Formula C₆H₁₁O₄

MW 147.15

InChIKey KJTLQQUUPVSXIM-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 7

Unbranched_Chain 3

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 -0.22

logP -0.4055

PSA 77.76

MR 35.0894

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.98017

PM7_Total_Energy_ev -2069.60213

PM7_Electronic_Energy_ev -9973.95002

PM7_Dipole_Debye 7.47812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.945

PM7_LUMO_Energy_ev 5.993

PM7_COSMO_Area_square_ang 172.43

PM7_COSMO_Volue_cubic_ang 179.9

PM7_Electron_Affinity_ev -5.993

PM7_Ionization_Energy_ev 4.945

PM7_Energy_Gap_ev 10.938

PM7_Global_Hardness_ev 5.469

PM7_Global_Softness_ev 0.18284878405558602

PM7_Chemical_Potential_ev 0.524

PM7_Electronigativity_ev -0.524

PM7_Back_Donation_Energy_ev -1.36725

PM7_Electrophilicity_ev 0.025102943865423295

OPENEYE_Name (3~{S})-3,5-dihydroxy-3-methyl-pentanoate

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

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

InChI 1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/fC6H11O4/q-1

InChI_3D 1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1

AuxInfo 1/1/N:2,4,5,3,1,6,9,7,8,10/E:(8,9)/F:m/E:m/rA:21cCCCCCCO-OOOHHHHHHHHHHH/rB:;s1;;s4;s2s3s4;s1;d1;s5;s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-4.3301,0;-1.866,-1.2321,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3,-4.3301,0;-1.866,-.7321,0;

Duplicates ChEBI18790;ChEBI36464;ChEBI194520_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18790.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18790.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18790.sdf

Formula	C₆H₁₁O₄
MW	147.15
InChIKey	KJTLQQUUPVSXIM-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	7
Unbranched_Chain	3
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	-0.22
logP	-0.4055
PSA	77.76
MR	35.0894
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.98017
PM7_Total_Energy_ev	-2069.60213
PM7_Electronic_Energy_ev	-9973.95002
PM7_Dipole_Debye	7.47812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.945
PM7_LUMO_Energy_ev	5.993
PM7_COSMO_Area_square_ang	172.43
PM7_COSMO_Volue_cubic_ang	179.9
PM7_Electron_Affinity_ev	-5.993
PM7_Ionization_Energy_ev	4.945
PM7_Energy_Gap_ev	10.938
PM7_Global_Hardness_ev	5.469
PM7_Global_Softness_ev	0.18284878405558602
PM7_Chemical_Potential_ev	0.524
PM7_Electronigativity_ev	-0.524
PM7_Back_Donation_Energy_ev	-1.36725
PM7_Electrophilicity_ev	0.025102943865423295
OPENEYE_Name	(3~{S})-3,5-dihydroxy-3-methyl-pentanoate
SMILES	C(=O)(CC(C)(CCO)O)[O-]
Canonical_SMILES	OCC[C@@](CC(=O)O)(O)C
InChI	1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/fC6H11O4/q-1
InChI_3D	1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1
AuxInfo	1/1/N:2,4,5,3,1,6,9,7,8,10/E:(8,9)/F:m/E:m/rA:21cCCCCCCO-OOOHHHHHHHHHHH/rB:;s1;;s4;s2s3s4;s1;d1;s5;s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-4.3301,0;-1.866,-1.2321,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3,-4.3301,0;-1.866,-.7321,0;
Duplicates	ChEBI18790;ChEBI36464;ChEBI194520_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18790.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18790.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18790.sdf