CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179934 (95855)

Formula C₈H₁₆O₂

MW 144.21

InChIKey RXGUIWHIADMCFC-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 4

Unbranched_Chain 2

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 2.07

logP 1.8416

PSA 26.3

MR 41.855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.41231

PM7_Total_Energy_ev -1790.30185

PM7_Electronic_Energy_ev -9529.11292

PM7_Dipole_Debye 2.04717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.51

PM7_LUMO_Energy_ev 1.119

PM7_COSMO_Area_square_ang 205.99

PM7_COSMO_Volue_cubic_ang 206.71

PM7_Electron_Affinity_ev -1.119

PM7_Ionization_Energy_ev 10.51

PM7_Energy_Gap_ev 11.629

PM7_Global_Hardness_ev 5.8145

PM7_Global_Softness_ev 0.17198383351964916

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.453625

PM7_Electrophilicity_ev 1.8959257244818988

OPENEYE_Name isobutyl 2-methylpropanoate

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

Canonical_SMILES CC(COC(=O)C(C)C)C

InChI 1/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3

InChI_3D 1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3

AuxInfo 1/0/N:4,5,2,3,6,8,7,1,9,10/E:(1,2)(3,4)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;/rC:;.366,-1.366,0;-1,-1.7321,0;-2.5,1.866,0;-3.5,.866,0;-1.5,.866,0;-.5,-.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-1.5,.366,0;-1.5,1.366,0;-.933,-.616,0;-2.5,.366,0;

Duplicates ChEBI179934

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179934.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179934.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179934.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	RXGUIWHIADMCFC-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	4
Unbranched_Chain	2
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	2.07
logP	1.8416
PSA	26.3
MR	41.855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.41231
PM7_Total_Energy_ev	-1790.30185
PM7_Electronic_Energy_ev	-9529.11292
PM7_Dipole_Debye	2.04717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.51
PM7_LUMO_Energy_ev	1.119
PM7_COSMO_Area_square_ang	205.99
PM7_COSMO_Volue_cubic_ang	206.71
PM7_Electron_Affinity_ev	-1.119
PM7_Ionization_Energy_ev	10.51
PM7_Energy_Gap_ev	11.629
PM7_Global_Hardness_ev	5.8145
PM7_Global_Softness_ev	0.17198383351964916
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.453625
PM7_Electrophilicity_ev	1.8959257244818988
OPENEYE_Name	isobutyl 2-methylpropanoate
SMILES	C(=O)(C(C)C)OCC(C)C
Canonical_SMILES	CC(COC(=O)C(C)C)C
InChI	1/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
InChI_3D	1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
AuxInfo	1/0/N:4,5,2,3,6,8,7,1,9,10/E:(1,2)(3,4)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;/rC:;.366,-1.366,0;-1,-1.7321,0;-2.5,1.866,0;-3.5,.866,0;-1.5,.866,0;-.5,-.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-1.5,.366,0;-1.5,1.366,0;-.933,-.616,0;-2.5,.366,0;
Duplicates	ChEBI179934
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179934.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179934.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179934.sdf