CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180295 (96170)

Formula C₈H₁₄O₂

MW 142.2

InChIKey VUPBIVVRPJDWNW-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 3

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 1.87

logP 1.9042

PSA 26.3

MR 41.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.96265

PM7_Total_Energy_ev -1762.79362

PM7_Electronic_Energy_ev -9100.30307

PM7_Dipole_Debye 2.13743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.971

PM7_LUMO_Energy_ev 0.14

PM7_COSMO_Area_square_ang 193.65

PM7_COSMO_Volue_cubic_ang 195.52

PM7_Electron_Affinity_ev -0.14

PM7_Ionization_Energy_ev 9.971

PM7_Energy_Gap_ev 10.111

PM7_Global_Hardness_ev 5.0555

PM7_Global_Softness_ev 0.19780437147660962

PM7_Chemical_Potential_ev -4.9155

PM7_Electronigativity_ev 4.9155

PM7_Back_Donation_Energy_ev -1.263875

PM7_Electrophilicity_ev 2.3896884828404708

OPENEYE_Name isopropyl (~{E})-2-methylbut-2-enoate

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

Canonical_SMILES C/C=C(/C(=O)OC(C)C)C

InChI 1/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3

InChI_3D 1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5+

AuxInfo 1/0/N:4,6,7,5,1,8,2,3,9,10/E:(2,3)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s2;s1;s2;;;s6s7;d3;s3s8;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;.866,-2.9641,0;-.866,-3.9641,0;0,-3.4641,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;1.116,-3.3971,0;.616,-2.5311,0;1.299,-2.7141,0;-1.116,-3.5311,0;-.616,-4.3971,0;-1.299,-4.2141,0;.25,-3.8971,0;

Duplicates ChEBI180295

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180295.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180295.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180295.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	VUPBIVVRPJDWNW-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	3
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	1.87
logP	1.9042
PSA	26.3
MR	41.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.96265
PM7_Total_Energy_ev	-1762.79362
PM7_Electronic_Energy_ev	-9100.30307
PM7_Dipole_Debye	2.13743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.971
PM7_LUMO_Energy_ev	0.14
PM7_COSMO_Area_square_ang	193.65
PM7_COSMO_Volue_cubic_ang	195.52
PM7_Electron_Affinity_ev	-0.14
PM7_Ionization_Energy_ev	9.971
PM7_Energy_Gap_ev	10.111
PM7_Global_Hardness_ev	5.0555
PM7_Global_Softness_ev	0.19780437147660962
PM7_Chemical_Potential_ev	-4.9155
PM7_Electronigativity_ev	4.9155
PM7_Back_Donation_Energy_ev	-1.263875
PM7_Electrophilicity_ev	2.3896884828404708
OPENEYE_Name	isopropyl (~{E})-2-methylbut-2-enoate
SMILES	C(=C(C(=O)OC(C)C)C)C
Canonical_SMILES	C/C=C(/C(=O)OC(C)C)C
InChI	1/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3
InChI_3D	1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5+
AuxInfo	1/0/N:4,6,7,5,1,8,2,3,9,10/E:(2,3)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s2;s1;s2;;;s6s7;d3;s3s8;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;.866,-2.9641,0;-.866,-3.9641,0;0,-3.4641,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;1.116,-3.3971,0;.616,-2.5311,0;1.299,-2.7141,0;-1.116,-3.5311,0;-.616,-4.3971,0;-1.299,-4.2141,0;.25,-3.8971,0;
Duplicates	ChEBI180295
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180295.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180295.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180295.sdf