CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179939 (95860)

Formula C₈H₁₆O₂

MW 144.21

InChIKey ZOIRKXLFEHOVER-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 1

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 2.18

logP 1.9841

PSA 26.3

MR 41.855

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.22796

PM7_Total_Energy_ev -1790.46472

PM7_Electronic_Energy_ev -9564.53069

PM7_Dipole_Debye 2.01076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.594

PM7_LUMO_Energy_ev 1.171

PM7_COSMO_Area_square_ang 202.63

PM7_COSMO_Volue_cubic_ang 205.18

PM7_Electron_Affinity_ev -1.171

PM7_Ionization_Energy_ev 10.594

PM7_Energy_Gap_ev 11.765

PM7_Global_Hardness_ev 5.8825

PM7_Global_Softness_ev 0.16999575010624735

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -1.470625

PM7_Electrophilicity_ev 1.8868025711857204

OPENEYE_Name isopropyl 3-methylbutanoate

SMILES C(=O)(CC(C)C)OC(C)C

Canonical_SMILES CC(CC(=O)OC(C)C)C

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

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

AuxInfo 1/0/N:2,3,4,5,6,7,8,1,9,10/E:(1,2)(3,4)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3s6;s4s5;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.866,2.2321,0;.866,1.2321,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;.25,2.1651,0;

Duplicates ChEBI179939

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179939.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179939.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179939.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	ZOIRKXLFEHOVER-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	1
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	2.18
logP	1.9841
PSA	26.3
MR	41.855
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.22796
PM7_Total_Energy_ev	-1790.46472
PM7_Electronic_Energy_ev	-9564.53069
PM7_Dipole_Debye	2.01076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.594
PM7_LUMO_Energy_ev	1.171
PM7_COSMO_Area_square_ang	202.63
PM7_COSMO_Volue_cubic_ang	205.18
PM7_Electron_Affinity_ev	-1.171
PM7_Ionization_Energy_ev	10.594
PM7_Energy_Gap_ev	11.765
PM7_Global_Hardness_ev	5.8825
PM7_Global_Softness_ev	0.16999575010624735
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-1.470625
PM7_Electrophilicity_ev	1.8868025711857204
OPENEYE_Name	isopropyl 3-methylbutanoate
SMILES	C(=O)(CC(C)C)OC(C)C
Canonical_SMILES	CC(CC(=O)OC(C)C)C
InChI	1/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3
InChI_3D	1S/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3
AuxInfo	1/0/N:2,3,4,5,6,7,8,1,9,10/E:(1,2)(3,4)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3s6;s4s5;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.866,2.2321,0;.866,1.2321,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;.25,2.1651,0;
Duplicates	ChEBI179939
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179939.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179939.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179939.sdf