CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179944 (95865)

Formula C₈H₁₆O₂

MW 144.21

InChIKey VMHVFMBDCWCBHO-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 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 2.24

logP 1.9857

PSA 26.3

MR 41.855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.58294

PM7_Total_Energy_ev -1790.19125

PM7_Electronic_Energy_ev -9219.28215

PM7_Dipole_Debye 1.78179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.733

PM7_LUMO_Energy_ev 1.035

PM7_COSMO_Area_square_ang 206.66

PM7_COSMO_Volue_cubic_ang 204.89

PM7_Electron_Affinity_ev -1.035

PM7_Ionization_Energy_ev 10.733

PM7_Energy_Gap_ev 11.768

PM7_Global_Hardness_ev 5.884

PM7_Global_Softness_ev 0.1699524133242692

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.471

PM7_Electrophilicity_ev 1.9980286369816451

OPENEYE_Name methyl 5-methylhexanoate

SMILES C(=O)(CCCC(C)C)OC

Canonical_SMILES COC(=O)CCCC(C)C

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

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

AuxInfo 1/0/N:2,3,4,6,7,5,8,1,9,10/E:(1,2)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s7;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-2.866,-2.9641,0;-2.5,-4.3301,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;

Duplicates ChEBI179944

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179944.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179944.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179944.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	VMHVFMBDCWCBHO-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	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	2.24
logP	1.9857
PSA	26.3
MR	41.855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.58294
PM7_Total_Energy_ev	-1790.19125
PM7_Electronic_Energy_ev	-9219.28215
PM7_Dipole_Debye	1.78179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.733
PM7_LUMO_Energy_ev	1.035
PM7_COSMO_Area_square_ang	206.66
PM7_COSMO_Volue_cubic_ang	204.89
PM7_Electron_Affinity_ev	-1.035
PM7_Ionization_Energy_ev	10.733
PM7_Energy_Gap_ev	11.768
PM7_Global_Hardness_ev	5.884
PM7_Global_Softness_ev	0.1699524133242692
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.471
PM7_Electrophilicity_ev	1.9980286369816451
OPENEYE_Name	methyl 5-methylhexanoate
SMILES	C(=O)(CCCC(C)C)OC
Canonical_SMILES	COC(=O)CCCC(C)C
InChI	1/C8H16O2/c1-7(2)5-4-6-8(9)10-3/h7H,4-6H2,1-3H3
InChI_3D	1S/C8H16O2/c1-7(2)5-4-6-8(9)10-3/h7H,4-6H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,7,5,8,1,9,10/E:(1,2)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s7;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-2.866,-2.9641,0;-2.5,-4.3301,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;
Duplicates	ChEBI179944
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179944.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179944.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179944.sdf