CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31571 (9565)

Formula C₇H₁₄O₂

MW 130.19

InChIKey PPXUHEORWJQRHJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

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 1.65

logP 1.5956

PSA 26.3

MR 37.048

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.46887

PM7_Total_Energy_ev -1640.3528

PM7_Electronic_Energy_ev -8082.96762

PM7_Dipole_Debye 2.02189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.662

PM7_LUMO_Energy_ev 1.109

PM7_COSMO_Area_square_ang 186.53

PM7_COSMO_Volue_cubic_ang 181.35

PM7_Electron_Affinity_ev -1.109

PM7_Ionization_Energy_ev 10.662

PM7_Energy_Gap_ev 11.771

PM7_Global_Hardness_ev 5.8855

PM7_Global_Softness_ev 0.16990909863223175

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -1.471375

PM7_Electrophilicity_ev 1.938233986067454

OPENEYE_Name ethyl 3-methylbutanoate

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

Canonical_SMILES CCOC(=O)CC(C)C

InChI 1/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3

InChI_3D 1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3

AuxInfo 1/0/N:2,3,4,6,5,7,1,8,9/E:(2,3)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s4s5;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-2.5,.866,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1.5,.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.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;-.933,-.616,0;-.067,-1.116,0;-1.5,1.366,0;-1.5,.366,0;-.567,-1.9821,0;

Duplicates ChEBI31571

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31571.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31571.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31571.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	PPXUHEORWJQRHJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
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	1.65
logP	1.5956
PSA	26.3
MR	37.048
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.46887
PM7_Total_Energy_ev	-1640.3528
PM7_Electronic_Energy_ev	-8082.96762
PM7_Dipole_Debye	2.02189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.662
PM7_LUMO_Energy_ev	1.109
PM7_COSMO_Area_square_ang	186.53
PM7_COSMO_Volue_cubic_ang	181.35
PM7_Electron_Affinity_ev	-1.109
PM7_Ionization_Energy_ev	10.662
PM7_Energy_Gap_ev	11.771
PM7_Global_Hardness_ev	5.8855
PM7_Global_Softness_ev	0.16990909863223175
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-1.471375
PM7_Electrophilicity_ev	1.938233986067454
OPENEYE_Name	ethyl 3-methylbutanoate
SMILES	C(=O)(CC(C)C)OCC
Canonical_SMILES	CCOC(=O)CC(C)C
InChI	1/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChI_3D	1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,5,7,1,8,9/E:(2,3)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s4s5;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-2.5,.866,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1.5,.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.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;-.933,-.616,0;-.067,-1.116,0;-1.5,1.366,0;-1.5,.366,0;-.567,-1.9821,0;
Duplicates	ChEBI31571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31571.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31571.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31571.sdf