CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179876 (95794)

Formula C₉H₁₈O₂

MW 158.24

InChIKey JSHDAORXSNJOBA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

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 2.92

logP 2.5183

PSA 26.3

MR 46.662

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.29282

PM7_Total_Energy_ev -1940.39825

PM7_Electronic_Energy_ev -10593.13224

PM7_Dipole_Debye 1.98402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.637

PM7_LUMO_Energy_ev 1.133

PM7_COSMO_Area_square_ang 228.13

PM7_COSMO_Volue_cubic_ang 226.18

PM7_Electron_Affinity_ev -1.133

PM7_Ionization_Energy_ev 10.637

PM7_Energy_Gap_ev 11.77

PM7_Global_Hardness_ev 5.885

PM7_Global_Softness_ev 0.16992353440951571

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.47125

PM7_Electrophilicity_ev 1.9185644859813085

OPENEYE_Name isopropyl hexanoate

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

Canonical_SMILES CCCCCC(=O)OC(C)C

InChI 1/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3

InChI_3D 1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3

AuxInfo 1/0/N:2,3,4,6,8,7,5,9,1,10,11/E:(2,3)/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s3s4;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-2.5,-4.3301,0;-.866,2.2321,0;.866,1.2321,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.25,2.1651,0;

Duplicates ChEBI179876

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179876.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179876.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179876.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	JSHDAORXSNJOBA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
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	2.92
logP	2.5183
PSA	26.3
MR	46.662
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.29282
PM7_Total_Energy_ev	-1940.39825
PM7_Electronic_Energy_ev	-10593.13224
PM7_Dipole_Debye	1.98402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.637
PM7_LUMO_Energy_ev	1.133
PM7_COSMO_Area_square_ang	228.13
PM7_COSMO_Volue_cubic_ang	226.18
PM7_Electron_Affinity_ev	-1.133
PM7_Ionization_Energy_ev	10.637
PM7_Energy_Gap_ev	11.77
PM7_Global_Hardness_ev	5.885
PM7_Global_Softness_ev	0.16992353440951571
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.47125
PM7_Electrophilicity_ev	1.9185644859813085
OPENEYE_Name	isopropyl hexanoate
SMILES	C(=O)(CCCCC)OC(C)C
Canonical_SMILES	CCCCCC(=O)OC(C)C
InChI	1/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
InChI_3D	1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,8,7,5,9,1,10,11/E:(2,3)/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s3s4;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-2.5,-4.3301,0;-.866,2.2321,0;.866,1.2321,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.25,2.1651,0;
Duplicates	ChEBI179876
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179876.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179876.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179876.sdf