CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179935 (95856)

Formula C₈H₁₆O₂

MW 144.21

InChIKey JSLCOZYBKYHZNL-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 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 2.31

logP 1.9857

PSA 26.3

MR 41.855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.78554

PM7_Total_Energy_ev -1790.28629

PM7_Electronic_Energy_ev -9314.28959

PM7_Dipole_Debye 2.06735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.529

PM7_LUMO_Energy_ev 1.097

PM7_COSMO_Area_square_ang 208.57

PM7_COSMO_Volue_cubic_ang 204.81

PM7_Electron_Affinity_ev -1.097

PM7_Ionization_Energy_ev 10.529

PM7_Energy_Gap_ev 11.626

PM7_Global_Hardness_ev 5.813

PM7_Global_Softness_ev 0.17202821262687082

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -1.45325

PM7_Electrophilicity_ev 1.913010149664545

OPENEYE_Name butyl 2-methylpropanoate

SMILES C(=O)(C(C)C)OCCCC

Canonical_SMILES CCCCOC(=O)C(C)C

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

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

AuxInfo 1/0/N:2,3,4,5,6,7,8,1,9,10/E:(2,3)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s3s4;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;1.5,4.3301,0;.366,-1.366,0;-1.366,-.366,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;1.933,4.0801,0;1.067,4.5801,0;1.75,4.7631,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;

Duplicates ChEBI179935

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179935.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179935.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179935.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	JSLCOZYBKYHZNL-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	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	2.31
logP	1.9857
PSA	26.3
MR	41.855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.78554
PM7_Total_Energy_ev	-1790.28629
PM7_Electronic_Energy_ev	-9314.28959
PM7_Dipole_Debye	2.06735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.529
PM7_LUMO_Energy_ev	1.097
PM7_COSMO_Area_square_ang	208.57
PM7_COSMO_Volue_cubic_ang	204.81
PM7_Electron_Affinity_ev	-1.097
PM7_Ionization_Energy_ev	10.529
PM7_Energy_Gap_ev	11.626
PM7_Global_Hardness_ev	5.813
PM7_Global_Softness_ev	0.17202821262687082
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-1.45325
PM7_Electrophilicity_ev	1.913010149664545
OPENEYE_Name	butyl 2-methylpropanoate
SMILES	C(=O)(C(C)C)OCCCC
Canonical_SMILES	CCCCOC(=O)C(C)C
InChI	1/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3
InChI_3D	1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3
AuxInfo	1/0/N:2,3,4,5,6,7,8,1,9,10/E:(2,3)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s3s4;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;1.5,4.3301,0;.366,-1.366,0;-1.366,-.366,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;1.933,4.0801,0;1.067,4.5801,0;1.75,4.7631,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;
Duplicates	ChEBI179935
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179935.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179935.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179935.sdf