CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37032_s0 (11993)

Formula C₆H₁₀O₄

MW 146.14

InChIKey APWDZEIBFNZVND-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 1

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 -1.04

logP -0.1989

PSA 74.6

MR 34.0896

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.91738

PM7_Total_Energy_ev -2054.11318

PM7_Electronic_Energy_ev -9345.67224

PM7_Dipole_Debye 5.003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.658

PM7_LUMO_Energy_ev 0.267

PM7_COSMO_Area_square_ang 180.32

PM7_COSMO_Volue_cubic_ang 175.86

PM7_Electron_Affinity_ev -0.267

PM7_Ionization_Energy_ev 10.658

PM7_Energy_Gap_ev 10.925

PM7_Global_Hardness_ev 5.4625

PM7_Global_Softness_ev 0.18306636155606407

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -1.365625

PM7_Electrophilicity_ev 2.4707753089244853

OPENEYE_Name (3~{S})-3-hydroxy-5-oxo-hexanoic acid

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

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

InChI 1/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,2,7,10,8,9/E:(9,10)/F:3,4,5,1,6,2,7,10,9,8/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:;s1;s1;s2;s4s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s5;s5;s6;s9;s10;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,4.3301,0;-3,3.4641,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-3.25,3.8971,0;-1.866,.7321,0;

Duplicates ChEBI37032_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37032_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37032_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37032_s0.sdf

Formula	C₆H₁₀O₄
MW	146.14
InChIKey	APWDZEIBFNZVND-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	1
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	-1.04
logP	-0.1989
PSA	74.6
MR	34.0896
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.91738
PM7_Total_Energy_ev	-2054.11318
PM7_Electronic_Energy_ev	-9345.67224
PM7_Dipole_Debye	5.003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.658
PM7_LUMO_Energy_ev	0.267
PM7_COSMO_Area_square_ang	180.32
PM7_COSMO_Volue_cubic_ang	175.86
PM7_Electron_Affinity_ev	-0.267
PM7_Ionization_Energy_ev	10.658
PM7_Energy_Gap_ev	10.925
PM7_Global_Hardness_ev	5.4625
PM7_Global_Softness_ev	0.18306636155606407
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-1.365625
PM7_Electrophilicity_ev	2.4707753089244853
OPENEYE_Name	(3~{S})-3-hydroxy-5-oxo-hexanoic acid
SMILES	C(=O)(C)CC(CC(=O)O)O
Canonical_SMILES	CC(=O)C[C@@H](CC(=O)O)O
InChI	1/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,2,7,10,8,9/E:(9,10)/F:3,4,5,1,6,2,7,10,9,8/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:;s1;s1;s2;s4s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s5;s5;s6;s9;s10;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,4.3301,0;-3,3.4641,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-3.25,3.8971,0;-1.866,.7321,0;
Duplicates	ChEBI37032_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37032_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37032_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37032_s0.sdf