CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180289_s0 (96164)

Formula C₈H₁₄O₂

MW 142.2

InChIKey BDBGKYIBDXAVMX-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 5

Unbranched_Chain 3

Chiral_Centers 1

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 1.73

logP 1.7617

PSA 26.3

MR 41.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.91418

PM7_Total_Energy_ev -1762.3914

PM7_Electronic_Energy_ev -9156.98698

PM7_Dipole_Debye 1.97094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.241

PM7_LUMO_Energy_ev 0.947

PM7_COSMO_Area_square_ang 196.96

PM7_COSMO_Volue_cubic_ang 200.94

PM7_Electron_Affinity_ev -0.947

PM7_Ionization_Energy_ev 10.241

PM7_Energy_Gap_ev 11.188

PM7_Global_Hardness_ev 5.594

PM7_Global_Softness_ev 0.1787629603146228

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -1.3985

PM7_Electrophilicity_ev 1.9301581158383982

OPENEYE_Name ethyl (2~{R})-2-methylpent-4-enoate

SMILES C=CCC(C(=O)OCC)C

Canonical_SMILES C[C@@H](C(=O)OCC)CC=C

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

InChI_3D 1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3/t7-/m1/s1

AuxInfo 1/0/N:1,4,5,2,7,6,8,3,9,10/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;;;s2;s4;s3s5s6;d3;s3s7;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;1,0,0;1.134,2.2321,0;-1.4641,2.7321,0;2.5,2.5981,0;1.5,.866,0;-.5981,2.2321,0;2,1.7321,0;1.134,3.2321,0;.2679,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-1.7141,2.299,0;-1.2141,3.1651,0;-1.8971,2.9821,0;2.067,2.8481,0;2.933,2.3481,0;2.75,3.0311,0;1.933,.616,0;1.067,1.116,0;-.3481,2.6651,0;-.8481,1.799,0;2.433,1.4821,0;

Duplicates ChEBI180289_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180289_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180289_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180289_s0.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	BDBGKYIBDXAVMX-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	5
Unbranched_Chain	3
Chiral_Centers	1
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	1.73
logP	1.7617
PSA	26.3
MR	41.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.91418
PM7_Total_Energy_ev	-1762.3914
PM7_Electronic_Energy_ev	-9156.98698
PM7_Dipole_Debye	1.97094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.241
PM7_LUMO_Energy_ev	0.947
PM7_COSMO_Area_square_ang	196.96
PM7_COSMO_Volue_cubic_ang	200.94
PM7_Electron_Affinity_ev	-0.947
PM7_Ionization_Energy_ev	10.241
PM7_Energy_Gap_ev	11.188
PM7_Global_Hardness_ev	5.594
PM7_Global_Softness_ev	0.1787629603146228
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-1.3985
PM7_Electrophilicity_ev	1.9301581158383982
OPENEYE_Name	ethyl (2~{R})-2-methylpent-4-enoate
SMILES	C=CCC(C(=O)OCC)C
Canonical_SMILES	C[C@@H](C(=O)OCC)CC=C
InChI	1/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3
InChI_3D	1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3/t7-/m1/s1
AuxInfo	1/0/N:1,4,5,2,7,6,8,3,9,10/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;;;s2;s4;s3s5s6;d3;s3s7;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;1,0,0;1.134,2.2321,0;-1.4641,2.7321,0;2.5,2.5981,0;1.5,.866,0;-.5981,2.2321,0;2,1.7321,0;1.134,3.2321,0;.2679,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-1.7141,2.299,0;-1.2141,3.1651,0;-1.8971,2.9821,0;2.067,2.8481,0;2.933,2.3481,0;2.75,3.0311,0;1.933,.616,0;1.067,1.116,0;-.3481,2.6651,0;-.8481,1.799,0;2.433,1.4821,0;
Duplicates	ChEBI180289_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180289_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180289_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180289_s0.sdf