CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180292 (96167)

Formula C₈H₁₄O₂

MW 142.2

InChIKey XDOWKOALJBOBBL-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 2.03

logP 1.7617

PSA 26.3

MR 41.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.03884

PM7_Total_Energy_ev -1762.51123

PM7_Electronic_Energy_ev -8896.5494

PM7_Dipole_Debye 1.52305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.518

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 201.2

PM7_COSMO_Volue_cubic_ang 196.84

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 10.518

PM7_Energy_Gap_ev 10.491

PM7_Global_Hardness_ev 5.2455

PM7_Global_Softness_ev 0.19063959584405682

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -1.311375

PM7_Electrophilicity_ev 2.6498194881326853

OPENEYE_Name isobutyl (~{Z})-but-2-enoate

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

Canonical_SMILES C/C=CC(=O)OCC(C)C

InChI 1/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3

InChI_3D 1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4-

AuxInfo 1/0/N:4,5,6,2,1,7,8,3,9,10/E:(2,3)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s5s6s7;d3;s3s7;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.366,2.0981,0;-3,3.4641,0;-2,1.7321,0;-2.5,2.5981,0;0,1.7321,0;-1.5,.866,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-3.616,2.5311,0;-3.116,1.6651,0;-3.799,1.8481,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-1.567,1.9821,0;-2.433,1.4821,0;-2.067,2.8481,0;

Duplicates ChEBI180292

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180292.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180292.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180292.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	XDOWKOALJBOBBL-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	2.03
logP	1.7617
PSA	26.3
MR	41.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.03884
PM7_Total_Energy_ev	-1762.51123
PM7_Electronic_Energy_ev	-8896.5494
PM7_Dipole_Debye	1.52305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.518
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	201.2
PM7_COSMO_Volue_cubic_ang	196.84
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	10.518
PM7_Energy_Gap_ev	10.491
PM7_Global_Hardness_ev	5.2455
PM7_Global_Softness_ev	0.19063959584405682
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-1.311375
PM7_Electrophilicity_ev	2.6498194881326853
OPENEYE_Name	isobutyl (~{Z})-but-2-enoate
SMILES	C(=CC)C(=O)OCC(C)C
Canonical_SMILES	C/C=CC(=O)OCC(C)C
InChI	1/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3
InChI_3D	1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4-
AuxInfo	1/0/N:4,5,6,2,1,7,8,3,9,10/E:(2,3)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s5s6s7;d3;s3s7;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.366,2.0981,0;-3,3.4641,0;-2,1.7321,0;-2.5,2.5981,0;0,1.7321,0;-1.5,.866,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-3.616,2.5311,0;-3.116,1.6651,0;-3.799,1.8481,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-1.567,1.9821,0;-2.433,1.4821,0;-2.067,2.8481,0;
Duplicates	ChEBI180292
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180292.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180292.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180292.sdf