CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27530_s0 (7657)

Formula C₆H₁₀O₄

MW 146.14

InChIKey ALFQPWXBAWHVDP-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP -0.1989

PSA 74.6

MR 34.0896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.17604

PM7_Total_Energy_ev -2053.59297

PM7_Electronic_Energy_ev -9507.07798

PM7_Dipole_Debye 2.85121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.481

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 177.92

PM7_COSMO_Volue_cubic_ang 178.15

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 10.481

PM7_Energy_Gap_ev 9.868

PM7_Global_Hardness_ev 4.934

PM7_Global_Softness_ev 0.20267531414673692

PM7_Chemical_Potential_ev -5.547

PM7_Electronigativity_ev 5.547

PM7_Back_Donation_Energy_ev -1.2335

PM7_Electrophilicity_ev 3.1180795500608025

OPENEYE_Name (4~{R})-4-hydroxy-2-oxo-hexanoic acid

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

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

InChI 1/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/t4-/m1/s1

AuxInfo 1/1/N:3,5,4,6,1,2,10,7,8,9/E:(9,10)/F:3,5,4,6,1,2,10,7,9,8/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s5;s5;s6;s9;s10;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.134,2.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-.25,-2.1651,0;.299,1.9821,0;

Duplicates ChEBI27530_s0;ChEBI73151

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27530_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27530_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27530_s0.sdf

Formula	C₆H₁₀O₄
MW	146.14
InChIKey	ALFQPWXBAWHVDP-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	-0.1989
PSA	74.6
MR	34.0896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.17604
PM7_Total_Energy_ev	-2053.59297
PM7_Electronic_Energy_ev	-9507.07798
PM7_Dipole_Debye	2.85121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.481
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	177.92
PM7_COSMO_Volue_cubic_ang	178.15
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	10.481
PM7_Energy_Gap_ev	9.868
PM7_Global_Hardness_ev	4.934
PM7_Global_Softness_ev	0.20267531414673692
PM7_Chemical_Potential_ev	-5.547
PM7_Electronigativity_ev	5.547
PM7_Back_Donation_Energy_ev	-1.2335
PM7_Electrophilicity_ev	3.1180795500608025
OPENEYE_Name	(4~{R})-4-hydroxy-2-oxo-hexanoic acid
SMILES	C(=O)(C(=O)O)CC(CC)O
Canonical_SMILES	CC[C@H](CC(=O)C(=O)O)O
InChI	1/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/t4-/m1/s1
AuxInfo	1/1/N:3,5,4,6,1,2,10,7,8,9/E:(9,10)/F:3,5,4,6,1,2,10,7,9,8/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s5;s5;s6;s9;s10;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.134,2.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-.25,-2.1651,0;.299,1.9821,0;
Duplicates	ChEBI27530_s0;ChEBI73151
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27530_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27530_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27530_s0.sdf