CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37035_s0 (11994)

Formula C₆H₁₂O₃

MW 132.16

InChIKey HPMGFDVTYHWBAG-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 0.6221

PSA 57.53

MR 33.8896

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.81614

PM7_Total_Energy_ev -1785.95092

PM7_Electronic_Energy_ev -8201.10492

PM7_Dipole_Debye 3.34119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.933

PM7_LUMO_Energy_ev 0.749

PM7_COSMO_Area_square_ang 177.52

PM7_COSMO_Volue_cubic_ang 172.43

PM7_Electron_Affinity_ev -0.749

PM7_Ionization_Energy_ev 10.933

PM7_Energy_Gap_ev 11.682

PM7_Global_Hardness_ev 5.841

PM7_Global_Softness_ev 0.1712035610340695

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.46025

PM7_Electrophilicity_ev 2.219522684471837

OPENEYE_Name (3~{S})-3-hydroxyhexanoic acid

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

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

InChI 1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:2,4,5,3,6,1,9,7,8/E:(8,9)/F:2,4,5,3,6,1,9,8,7/rA:21cCCCCCCOOOHHHHHHHHHHHH/rB:;s1;s2;s4;s3s5;d1;s1;s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s9;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;.299,-1.9821,0;

Duplicates ChEBI37035_s0;ChEBI37049;ChEBI173535

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37035_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37035_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37035_s0.sdf

Formula	C₆H₁₂O₃
MW	132.16
InChIKey	HPMGFDVTYHWBAG-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	0.6221
PSA	57.53
MR	33.8896
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.81614
PM7_Total_Energy_ev	-1785.95092
PM7_Electronic_Energy_ev	-8201.10492
PM7_Dipole_Debye	3.34119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.933
PM7_LUMO_Energy_ev	0.749
PM7_COSMO_Area_square_ang	177.52
PM7_COSMO_Volue_cubic_ang	172.43
PM7_Electron_Affinity_ev	-0.749
PM7_Ionization_Energy_ev	10.933
PM7_Energy_Gap_ev	11.682
PM7_Global_Hardness_ev	5.841
PM7_Global_Softness_ev	0.1712035610340695
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.46025
PM7_Electrophilicity_ev	2.219522684471837
OPENEYE_Name	(3~{S})-3-hydroxyhexanoic acid
SMILES	C(=O)(CC(CCC)O)O
Canonical_SMILES	CCC[C@@H](CC(=O)O)O
InChI	1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:2,4,5,3,6,1,9,7,8/E:(8,9)/F:2,4,5,3,6,1,9,8,7/rA:21cCCCCCCOOOHHHHHHHHHHHH/rB:;s1;s2;s4;s3s5;d1;s1;s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s9;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;.299,-1.9821,0;
Duplicates	ChEBI37035_s0;ChEBI37049;ChEBI173535
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37035_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37035_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37035_s0.sdf