CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180300 (96174)

Formula C₈H₁₄O₂

MW 142.2

InChIKey VFPUFUGUGFKTJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

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 1.43

logP 1.9058

PSA 26.3

MR 41.381

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.18081

PM7_Total_Energy_ev -1762.69555

PM7_Electronic_Energy_ev -8770.21756

PM7_Dipole_Debye 2.40801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.655

PM7_LUMO_Energy_ev 0.747

PM7_COSMO_Area_square_ang 203.3

PM7_COSMO_Volue_cubic_ang 195.18

PM7_Electron_Affinity_ev -0.747

PM7_Ionization_Energy_ev 9.655

PM7_Energy_Gap_ev 10.402

PM7_Global_Hardness_ev 5.201

PM7_Global_Softness_ev 0.19227071716977504

PM7_Chemical_Potential_ev -4.454

PM7_Electronigativity_ev 4.454

PM7_Back_Donation_Energy_ev -1.30025

PM7_Electrophilicity_ev 1.9071443953085945

OPENEYE_Name 3-methylbut-2-enyl propanoate

SMILES C(=C(C)C)COC(=O)CC

Canonical_SMILES CCC(=O)OCC=C(C)C

InChI 1/C8H14O2/c1-4-8(9)10-6-5-7(2)3/h5H,4,6H2,1-3H3

InChI_3D 1S/C8H14O2/c1-4-8(9)10-6-5-7(2)3/h5H,4,6H2,1-3H3

AuxInfo 1/0/N:6,4,5,8,1,7,2,3,9,10/E:(2,3)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s2;s2;;s1;s3s6;d3;s3s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-1.5,-.866,0;-3,3.4641,0;-.5,.866,0;-2.5,2.5981,0;-2.5,.866,0;-1,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.933,.616,0;-.067,1.116,0;-2.933,2.3481,0;-2.067,2.8481,0;

Duplicates ChEBI180300

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180300.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180300.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180300.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	VFPUFUGUGFKTJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
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	1.43
logP	1.9058
PSA	26.3
MR	41.381
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.18081
PM7_Total_Energy_ev	-1762.69555
PM7_Electronic_Energy_ev	-8770.21756
PM7_Dipole_Debye	2.40801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.655
PM7_LUMO_Energy_ev	0.747
PM7_COSMO_Area_square_ang	203.3
PM7_COSMO_Volue_cubic_ang	195.18
PM7_Electron_Affinity_ev	-0.747
PM7_Ionization_Energy_ev	9.655
PM7_Energy_Gap_ev	10.402
PM7_Global_Hardness_ev	5.201
PM7_Global_Softness_ev	0.19227071716977504
PM7_Chemical_Potential_ev	-4.454
PM7_Electronigativity_ev	4.454
PM7_Back_Donation_Energy_ev	-1.30025
PM7_Electrophilicity_ev	1.9071443953085945
OPENEYE_Name	3-methylbut-2-enyl propanoate
SMILES	C(=C(C)C)COC(=O)CC
Canonical_SMILES	CCC(=O)OCC=C(C)C
InChI	1/C8H14O2/c1-4-8(9)10-6-5-7(2)3/h5H,4,6H2,1-3H3
InChI_3D	1S/C8H14O2/c1-4-8(9)10-6-5-7(2)3/h5H,4,6H2,1-3H3
AuxInfo	1/0/N:6,4,5,8,1,7,2,3,9,10/E:(2,3)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s2;s2;;s1;s3s6;d3;s3s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-1.5,-.866,0;-3,3.4641,0;-.5,.866,0;-2.5,2.5981,0;-2.5,.866,0;-1,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.933,.616,0;-.067,1.116,0;-2.933,2.3481,0;-2.067,2.8481,0;
Duplicates	ChEBI180300
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180300.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180300.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180300.sdf