CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179885 (95803)

Formula C₉H₁₈O₂

MW 158.24

InChIKey OOYBITFWBADNKC-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 2.77

logP 2.3758

PSA 26.3

MR 46.662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.47292

PM7_Total_Energy_ev -1940.27811

PM7_Electronic_Energy_ev -10420.4216

PM7_Dipole_Debye 2.25891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.806

PM7_LUMO_Energy_ev 1.019

PM7_COSMO_Area_square_ang 228.56

PM7_COSMO_Volue_cubic_ang 227.68

PM7_Electron_Affinity_ev -1.019

PM7_Ionization_Energy_ev 10.806

PM7_Energy_Gap_ev 11.825

PM7_Global_Hardness_ev 5.9125

PM7_Global_Softness_ev 0.16913319238900634

PM7_Chemical_Potential_ev -4.8935

PM7_Electronigativity_ev 4.8935

PM7_Back_Donation_Energy_ev -1.478125

PM7_Electrophilicity_ev 2.0250606553911203

OPENEYE_Name 5-methylhexyl acetate

SMILES C(=O)(C)OCCCCC(C)C

Canonical_SMILES CC(CCCCOC(=O)C)C

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

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

AuxInfo 1/0/N:3,4,2,5,6,7,8,9,1,10,11/E:(1,2)/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s3s4s7;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-.5,-.866,0;-5.5,1.866,0;-6.5,.866,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5,1.866,0;-6,1.866,0;-5.5,2.366,0;-6.5,.366,0;-6.5,1.366,0;-7,.866,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-4.5,1.366,0;-4.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5.5,.366,0;

Duplicates ChEBI179885

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179885.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179885.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179885.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	OOYBITFWBADNKC-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	2.77
logP	2.3758
PSA	26.3
MR	46.662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.47292
PM7_Total_Energy_ev	-1940.27811
PM7_Electronic_Energy_ev	-10420.4216
PM7_Dipole_Debye	2.25891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.806
PM7_LUMO_Energy_ev	1.019
PM7_COSMO_Area_square_ang	228.56
PM7_COSMO_Volue_cubic_ang	227.68
PM7_Electron_Affinity_ev	-1.019
PM7_Ionization_Energy_ev	10.806
PM7_Energy_Gap_ev	11.825
PM7_Global_Hardness_ev	5.9125
PM7_Global_Softness_ev	0.16913319238900634
PM7_Chemical_Potential_ev	-4.8935
PM7_Electronigativity_ev	4.8935
PM7_Back_Donation_Energy_ev	-1.478125
PM7_Electrophilicity_ev	2.0250606553911203
OPENEYE_Name	5-methylhexyl acetate
SMILES	C(=O)(C)OCCCCC(C)C
Canonical_SMILES	CC(CCCCOC(=O)C)C
InChI	1/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3
InChI_3D	1S/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3
AuxInfo	1/0/N:3,4,2,5,6,7,8,9,1,10,11/E:(1,2)/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s3s4s7;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-.5,-.866,0;-5.5,1.866,0;-6.5,.866,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5,1.866,0;-6,1.866,0;-5.5,2.366,0;-6.5,.366,0;-6.5,1.366,0;-7,.866,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-4.5,1.366,0;-4.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5.5,.366,0;
Duplicates	ChEBI179885
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179885.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179885.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179885.sdf