CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179947_s0 (95868)

Formula C₈H₁₆O₂

MW 144.21

InChIKey HZPKNSYIDSNZKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 1.9857

PSA 26.3

MR 41.855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.22395

PM7_Total_Energy_ev -1790.28572

PM7_Electronic_Energy_ev -9559.05939

PM7_Dipole_Debye 1.95162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.499

PM7_LUMO_Energy_ev 1.111

PM7_COSMO_Area_square_ang 204.74

PM7_COSMO_Volue_cubic_ang 204.66

PM7_Electron_Affinity_ev -1.111

PM7_Ionization_Energy_ev 10.499

PM7_Energy_Gap_ev 11.61

PM7_Global_Hardness_ev 5.805

PM7_Global_Softness_ev 0.17226528854435832

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -1.45125

PM7_Electrophilicity_ev 1.8978153316106805

OPENEYE_Name ethyl (2~{R})-2-methylpentanoate

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

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

InChI 1/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3

InChI_3D 1S/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3/t7-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,6,8,1,9,10/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;s1s4s6;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-3.0981,.634,0;.5,2.5981,0;.366,-1.366,0;-2.2321,.134,0;-1.366,-.366,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;

Duplicates ChEBI179947_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179947_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179947_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179947_s0.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	HZPKNSYIDSNZKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	1.9857
PSA	26.3
MR	41.855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.22395
PM7_Total_Energy_ev	-1790.28572
PM7_Electronic_Energy_ev	-9559.05939
PM7_Dipole_Debye	1.95162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.499
PM7_LUMO_Energy_ev	1.111
PM7_COSMO_Area_square_ang	204.74
PM7_COSMO_Volue_cubic_ang	204.66
PM7_Electron_Affinity_ev	-1.111
PM7_Ionization_Energy_ev	10.499
PM7_Energy_Gap_ev	11.61
PM7_Global_Hardness_ev	5.805
PM7_Global_Softness_ev	0.17226528854435832
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-1.45125
PM7_Electrophilicity_ev	1.8978153316106805
OPENEYE_Name	ethyl (2~{R})-2-methylpentanoate
SMILES	C(=O)(C(C)CCC)OCC
Canonical_SMILES	CCC[C@H](C(=O)OCC)C
InChI	1/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3
InChI_3D	1S/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3/t7-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,6,8,1,9,10/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;s1s4s6;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-3.0981,.634,0;.5,2.5981,0;.366,-1.366,0;-2.2321,.134,0;-1.366,-.366,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;
Duplicates	ChEBI179947_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179947_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179947_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179947_s0.sdf