CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28707 (8358)

Formula C₆H₁₂O₃

MW 132.16

InChIKey OMSUIQOIVADKIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 0.3204

PSA 46.53

MR 33.4028

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.85708

PM7_Total_Energy_ev -1785.70934

PM7_Electronic_Energy_ev -8277.57824

PM7_Dipole_Debye 3.35686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.631

PM7_LUMO_Energy_ev 0.751

PM7_COSMO_Area_square_ang 178.04

PM7_COSMO_Volue_cubic_ang 169.81

PM7_Electron_Affinity_ev -0.751

PM7_Ionization_Energy_ev 10.631

PM7_Energy_Gap_ev 11.382

PM7_Global_Hardness_ev 5.691

PM7_Global_Softness_ev 0.17571604287471446

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.42275

PM7_Electrophilicity_ev 2.1440520119486908

OPENEYE_Name ethyl (3~{R})-3-hydroxybutanoate

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

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

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

InChI_3D 1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1

AuxInfo 1/0/N:2,3,5,4,6,1,8,7,9/rA:21cCCCCCCOOOHHHHHHHHHHHH/rB:;;s1;s2;s3s4;d1;s6;s1s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-2.5,.866,0;-1.5,-2.5981,0;-.5,-.866,0;-1.5,.866,0;-1,-1.7321,0;1,0,0;-1.866,-1.2321,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.5,1.366,0;-1.5,.366,0;-.567,-1.9821,0;-2.299,-1.4821,0;

Duplicates ChEBI28707;ChEBI87685_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28707.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28707.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28707.sdf

Formula	C₆H₁₂O₃
MW	132.16
InChIKey	OMSUIQOIVADKIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	0.3204
PSA	46.53
MR	33.4028
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.85708
PM7_Total_Energy_ev	-1785.70934
PM7_Electronic_Energy_ev	-8277.57824
PM7_Dipole_Debye	3.35686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.631
PM7_LUMO_Energy_ev	0.751
PM7_COSMO_Area_square_ang	178.04
PM7_COSMO_Volue_cubic_ang	169.81
PM7_Electron_Affinity_ev	-0.751
PM7_Ionization_Energy_ev	10.631
PM7_Energy_Gap_ev	11.382
PM7_Global_Hardness_ev	5.691
PM7_Global_Softness_ev	0.17571604287471446
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.42275
PM7_Electrophilicity_ev	2.1440520119486908
OPENEYE_Name	ethyl (3~{R})-3-hydroxybutanoate
SMILES	C(=O)(CC(C)O)OCC
Canonical_SMILES	CCOC(=O)C[C@H](O)C
InChI	1/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3
InChI_3D	1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1
AuxInfo	1/0/N:2,3,5,4,6,1,8,7,9/rA:21cCCCCCCOOOHHHHHHHHHHHH/rB:;;s1;s2;s3s4;d1;s6;s1s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-2.5,.866,0;-1.5,-2.5981,0;-.5,-.866,0;-1.5,.866,0;-1,-1.7321,0;1,0,0;-1.866,-1.2321,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.5,1.366,0;-1.5,.366,0;-.567,-1.9821,0;-2.299,-1.4821,0;
Duplicates	ChEBI28707;ChEBI87685_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28707.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28707.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28707.sdf