CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179545_s0 (95518)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey STZUZYMKSMSTOU-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 5

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 3.55

logP 2.9084

PSA 26.3

MR 51.469

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.97825

PM7_Total_Energy_ev -2090.31477

PM7_Electronic_Energy_ev -12265.96167

PM7_Dipole_Debye 2.09559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.701

PM7_LUMO_Energy_ev 1.103

PM7_COSMO_Area_square_ang 244.76

PM7_COSMO_Volue_cubic_ang 250.6

PM7_Electron_Affinity_ev -1.103

PM7_Ionization_Energy_ev 10.701

PM7_Energy_Gap_ev 11.804

PM7_Global_Hardness_ev 5.902

PM7_Global_Softness_ev 0.16943409013893596

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -1.4755

PM7_Electrophilicity_ev 1.9510675194849203

OPENEYE_Name [(1~{R})-1-ethylhexyl] acetate

SMILES C(=O)(C)OC(CC)CCCCC

Canonical_SMILES CCCCC[C@H](OC(=O)C)CC

InChI 1/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3

InChI_3D 1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3/t10-/m1/s1

AuxInfo 1/0/N:3,4,2,5,6,7,8,9,1,10,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s7;s8;s6s9;d1;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-6.5,.866,0;-1.5,2.866,0;-5.5,.866,0;-1.5,1.866,0;-4.5,.866,0;-3.5,.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6.5,1.366,0;-6.5,.366,0;-7,.866,0;-1,2.866,0;-2,2.866,0;-1.5,3.366,0;-5.5,1.366,0;-5.5,.366,0;-2,1.866,0;-1,1.866,0;-4.5,.366,0;-4.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-1.5,.366,0;

Duplicates ChEBI179545_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179545_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179545_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179545_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	STZUZYMKSMSTOU-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	5
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	3.55
logP	2.9084
PSA	26.3
MR	51.469
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.97825
PM7_Total_Energy_ev	-2090.31477
PM7_Electronic_Energy_ev	-12265.96167
PM7_Dipole_Debye	2.09559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.701
PM7_LUMO_Energy_ev	1.103
PM7_COSMO_Area_square_ang	244.76
PM7_COSMO_Volue_cubic_ang	250.6
PM7_Electron_Affinity_ev	-1.103
PM7_Ionization_Energy_ev	10.701
PM7_Energy_Gap_ev	11.804
PM7_Global_Hardness_ev	5.902
PM7_Global_Softness_ev	0.16943409013893596
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-1.4755
PM7_Electrophilicity_ev	1.9510675194849203
OPENEYE_Name	[(1~{R})-1-ethylhexyl] acetate
SMILES	C(=O)(C)OC(CC)CCCCC
Canonical_SMILES	CCCCC[C@H](OC(=O)C)CC
InChI	1/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3
InChI_3D	1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3/t10-/m1/s1
AuxInfo	1/0/N:3,4,2,5,6,7,8,9,1,10,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s7;s8;s6s9;d1;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-6.5,.866,0;-1.5,2.866,0;-5.5,.866,0;-1.5,1.866,0;-4.5,.866,0;-3.5,.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6.5,1.366,0;-6.5,.366,0;-7,.866,0;-1,2.866,0;-2,2.866,0;-1.5,3.366,0;-5.5,1.366,0;-5.5,.366,0;-2,1.866,0;-1,1.866,0;-4.5,.366,0;-4.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-1.5,.366,0;
Duplicates	ChEBI179545_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179545_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179545_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179545_s0.sdf