CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16036 (5356)

Formula C₈H₁₆O₃

MW 160.21

InChIKey LYRIITRHDCNUHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

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 1.37

logP 1.1006

PSA 46.53

MR 43.0168

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.78604

PM7_Total_Energy_ev -2085.56101

PM7_Electronic_Energy_ev -10968.47285

PM7_Dipole_Debye 2.94397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.648

PM7_LUMO_Energy_ev 0.985

PM7_COSMO_Area_square_ang 217.94

PM7_COSMO_Volue_cubic_ang 217.7

PM7_Electron_Affinity_ev -0.985

PM7_Ionization_Energy_ev 10.648

PM7_Energy_Gap_ev 11.633

PM7_Global_Hardness_ev 5.8165

PM7_Global_Softness_ev 0.17192469698272156

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -1.454125

PM7_Electrophilicity_ev 2.0066528195650304

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

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

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

InChI 1/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3

InChI_3D 1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1

AuxInfo 1/0/N:2,3,5,7,6,4,8,1,10,9,11/rA:27cCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s3;s4s6;d1;s8;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-2.5,-4.3301,0;-2.5,.866,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.5,.866,0;-1,-1.7321,0;1,0,0;-.134,-2.2321,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.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;-1.5,1.366,0;-1.5,.366,0;-1.433,-1.4821,0;.299,-1.9821,0;

Duplicates ChEBI16036;ChEBI16641;ChEBI23997_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16036.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16036.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16036.sdf

Formula	C₈H₁₆O₃
MW	160.21
InChIKey	LYRIITRHDCNUHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
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	1.37
logP	1.1006
PSA	46.53
MR	43.0168
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.78604
PM7_Total_Energy_ev	-2085.56101
PM7_Electronic_Energy_ev	-10968.47285
PM7_Dipole_Debye	2.94397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.648
PM7_LUMO_Energy_ev	0.985
PM7_COSMO_Area_square_ang	217.94
PM7_COSMO_Volue_cubic_ang	217.7
PM7_Electron_Affinity_ev	-0.985
PM7_Ionization_Energy_ev	10.648
PM7_Energy_Gap_ev	11.633
PM7_Global_Hardness_ev	5.8165
PM7_Global_Softness_ev	0.17192469698272156
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-1.454125
PM7_Electrophilicity_ev	2.0066528195650304
OPENEYE_Name	ethyl (3~{S})-3-hydroxyhexanoate
SMILES	C(=O)(CC(CCC)O)OCC
Canonical_SMILES	CCC[C@@H](CC(=O)OCC)O
InChI	1/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3
InChI_3D	1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1
AuxInfo	1/0/N:2,3,5,7,6,4,8,1,10,9,11/rA:27cCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s3;s4s6;d1;s8;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-2.5,-4.3301,0;-2.5,.866,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.5,.866,0;-1,-1.7321,0;1,0,0;-.134,-2.2321,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.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;-1.5,1.366,0;-1.5,.366,0;-1.433,-1.4821,0;.299,-1.9821,0;
Duplicates	ChEBI16036;ChEBI16641;ChEBI23997_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16036.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16036.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16036.sdf