CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179874 (95792)

Formula C₉H₁₈O₂

MW 158.24

InChIKey VUOGVGBBHBPFGM-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 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 2.64

logP 2.3758

PSA 26.3

MR 46.662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.96729

PM7_Total_Energy_ev -1940.25418

PM7_Electronic_Energy_ev -10541.1825

PM7_Dipole_Debye 2.00687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.692

PM7_LUMO_Energy_ev 1.077

PM7_COSMO_Area_square_ang 227.12

PM7_COSMO_Volue_cubic_ang 225.27

PM7_Electron_Affinity_ev -1.077

PM7_Ionization_Energy_ev 10.692

PM7_Energy_Gap_ev 11.769

PM7_Global_Hardness_ev 5.8845

PM7_Global_Softness_ev 0.16993797263998642

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.471125

PM7_Electrophilicity_ev 1.9638079913331634

OPENEYE_Name ethyl 5-methylhexanoate

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

Canonical_SMILES CCOC(=O)CCCC(C)C

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

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

AuxInfo 1/0/N:2,3,4,8,6,7,5,9,1,10,11/E:(2,3)/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2;s3s4s7;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-2.5,.866,0;-2.866,-2.9641,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.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;-.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;-1.5,1.366,0;-1.5,.366,0;-1.567,-3.7141,0;

Duplicates ChEBI179874

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179874.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179874.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179874.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	VUOGVGBBHBPFGM-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	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	2.64
logP	2.3758
PSA	26.3
MR	46.662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.96729
PM7_Total_Energy_ev	-1940.25418
PM7_Electronic_Energy_ev	-10541.1825
PM7_Dipole_Debye	2.00687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.692
PM7_LUMO_Energy_ev	1.077
PM7_COSMO_Area_square_ang	227.12
PM7_COSMO_Volue_cubic_ang	225.27
PM7_Electron_Affinity_ev	-1.077
PM7_Ionization_Energy_ev	10.692
PM7_Energy_Gap_ev	11.769
PM7_Global_Hardness_ev	5.8845
PM7_Global_Softness_ev	0.16993797263998642
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.471125
PM7_Electrophilicity_ev	1.9638079913331634
OPENEYE_Name	ethyl 5-methylhexanoate
SMILES	C(=O)(CCCC(C)C)OCC
Canonical_SMILES	CCOC(=O)CCCC(C)C
InChI	1/C9H18O2/c1-4-11-9(10)7-5-6-8(2)3/h8H,4-7H2,1-3H3
InChI_3D	1S/C9H18O2/c1-4-11-9(10)7-5-6-8(2)3/h8H,4-7H2,1-3H3
AuxInfo	1/0/N:2,3,4,8,6,7,5,9,1,10,11/E:(2,3)/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2;s3s4s7;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-2.5,.866,0;-2.866,-2.9641,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.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;-.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;-1.5,1.366,0;-1.5,.366,0;-1.567,-3.7141,0;
Duplicates	ChEBI179874
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179874.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179874.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179874.sdf