CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20070_s0 (7195)

Formula C₆H₁₁O₃

MW 131.15

InChIKey HPMGFDVTYHWBAG-JBVJQUMKNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 0.6221

PSA 57.53

MR 33.8896

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.76838

PM7_Total_Energy_ev -1774.12913

PM7_Electronic_Energy_ev -8024.73321

PM7_Dipole_Debye 11.42361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.764

PM7_LUMO_Energy_ev 6.856

PM7_COSMO_Area_square_ang 172.17

PM7_COSMO_Volue_cubic_ang 165.65

PM7_Electron_Affinity_ev -6.856

PM7_Ionization_Energy_ev 4.764

PM7_Energy_Gap_ev 11.62

PM7_Global_Hardness_ev 5.81

PM7_Global_Softness_ev 0.1721170395869191

PM7_Chemical_Potential_ev 1.046

PM7_Electronigativity_ev -1.046

PM7_Back_Donation_Energy_ev -1.4525

PM7_Electrophilicity_ev 0.09415800344234079

OPENEYE_Name (3~{S})-3-hydroxyhexanoate

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)/p-1/fC6H11O3/q-1

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:m/E:m/rA:20cCCCCCCO-OOHHHHHHHHHHH/rB:;s1;s2;s4;s3s5;s1;d1;s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s9;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-.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;.299,-1.9821,0;

Duplicates ChEBI20070_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20070_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20070_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20070_s0.sdf

Formula	C₆H₁₁O₃
MW	131.15
InChIKey	HPMGFDVTYHWBAG-JBVJQUMKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	0.6221
PSA	57.53
MR	33.8896
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.76838
PM7_Total_Energy_ev	-1774.12913
PM7_Electronic_Energy_ev	-8024.73321
PM7_Dipole_Debye	11.42361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.764
PM7_LUMO_Energy_ev	6.856
PM7_COSMO_Area_square_ang	172.17
PM7_COSMO_Volue_cubic_ang	165.65
PM7_Electron_Affinity_ev	-6.856
PM7_Ionization_Energy_ev	4.764
PM7_Energy_Gap_ev	11.62
PM7_Global_Hardness_ev	5.81
PM7_Global_Softness_ev	0.1721170395869191
PM7_Chemical_Potential_ev	1.046
PM7_Electronigativity_ev	-1.046
PM7_Back_Donation_Energy_ev	-1.4525
PM7_Electrophilicity_ev	0.09415800344234079
OPENEYE_Name	(3~{S})-3-hydroxyhexanoate
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)/p-1/fC6H11O3/q-1
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:m/E:m/rA:20cCCCCCCO-OOHHHHHHHHHHH/rB:;s1;s2;s4;s3s5;s1;d1;s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s9;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-.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;.299,-1.9821,0;
Duplicates	ChEBI20070_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20070_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20070_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20070_s0.sdf