CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179548_s0 (95521)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey YXAGIRHBJJLWHW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 4

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 3.3

logP 2.7659

PSA 26.3

MR 51.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.26212

PM7_Total_Energy_ev -2090.18829

PM7_Electronic_Energy_ev -12535.11457

PM7_Dipole_Debye 2.01018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.465

PM7_LUMO_Energy_ev 1.158

PM7_COSMO_Area_square_ang 240.73

PM7_COSMO_Volue_cubic_ang 250.13

PM7_Electron_Affinity_ev -1.158

PM7_Ionization_Energy_ev 10.465

PM7_Energy_Gap_ev 11.623

PM7_Global_Hardness_ev 5.8115

PM7_Global_Softness_ev 0.1720726146433795

PM7_Chemical_Potential_ev -4.6535

PM7_Electronigativity_ev 4.6535

PM7_Back_Donation_Energy_ev -1.452875

PM7_Electrophilicity_ev 1.8631215908113223

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

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

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

InChI 1/C10H20O2/c1-4-7-8-9(5-2)10(11)12-6-3/h9H,4-8H2,1-3H3

InChI_3D 1S/C10H20O2/c1-4-7-8-9(5-2)10(11)12-6-3/h9H,4-8H2,1-3H3/t9-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,9,7,8,10,1,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s5;s7;s4;s1s6s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-3.9641,1.134,0;1.2321,-1.866,0;.5,2.5981,0;-3.0981,.634,0;.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;-4.2141,.701,0;-3.7141,1.567,0;-4.3971,1.384,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-2.8481,1.067,0;-3.3481,.201,0;.116,-1.799,0;.616,-.933,0;-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 ChEBI179548_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179548_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179548_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179548_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	YXAGIRHBJJLWHW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	4
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	3.3
logP	2.7659
PSA	26.3
MR	51.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.26212
PM7_Total_Energy_ev	-2090.18829
PM7_Electronic_Energy_ev	-12535.11457
PM7_Dipole_Debye	2.01018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.465
PM7_LUMO_Energy_ev	1.158
PM7_COSMO_Area_square_ang	240.73
PM7_COSMO_Volue_cubic_ang	250.13
PM7_Electron_Affinity_ev	-1.158
PM7_Ionization_Energy_ev	10.465
PM7_Energy_Gap_ev	11.623
PM7_Global_Hardness_ev	5.8115
PM7_Global_Softness_ev	0.1720726146433795
PM7_Chemical_Potential_ev	-4.6535
PM7_Electronigativity_ev	4.6535
PM7_Back_Donation_Energy_ev	-1.452875
PM7_Electrophilicity_ev	1.8631215908113223
OPENEYE_Name	ethyl (2~{R})-2-ethylhexanoate
SMILES	C(=O)(C(CC)CCCC)OCC
Canonical_SMILES	CCCC[C@H](C(=O)OCC)CC
InChI	1/C10H20O2/c1-4-7-8-9(5-2)10(11)12-6-3/h9H,4-8H2,1-3H3
InChI_3D	1S/C10H20O2/c1-4-7-8-9(5-2)10(11)12-6-3/h9H,4-8H2,1-3H3/t9-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,9,7,8,10,1,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s5;s7;s4;s1s6s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-3.9641,1.134,0;1.2321,-1.866,0;.5,2.5981,0;-3.0981,.634,0;.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;-4.2141,.701,0;-3.7141,1.567,0;-4.3971,1.384,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-2.8481,1.067,0;-3.3481,.201,0;.116,-1.799,0;.616,-.933,0;-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	ChEBI179548_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179548_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179548_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179548_s0.sdf