CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180290 (96165)

Formula C₈H₁₄O₂

MW 142.2

InChIKey PWYXVVREDGESBB-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 6

Unbranched_Chain 4

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 2.21

logP 1.9058

PSA 26.3

MR 41.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.37081

PM7_Total_Energy_ev -1762.31869

PM7_Electronic_Energy_ev -8688.52244

PM7_Dipole_Debye 1.80383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.495

PM7_LUMO_Energy_ev 0.467

PM7_COSMO_Area_square_ang 206.8

PM7_COSMO_Volue_cubic_ang 196.08

PM7_Electron_Affinity_ev -0.467

PM7_Ionization_Energy_ev 10.495

PM7_Energy_Gap_ev 10.962

PM7_Global_Hardness_ev 5.481

PM7_Global_Softness_ev 0.18244845831052728

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -1.37025

PM7_Electrophilicity_ev 2.293395000912242

OPENEYE_Name allyl pentanoate

SMILES C=CCOC(=O)CCCC

Canonical_SMILES CCCCC(=O)OCC=C

InChI 1/C8H14O2/c1-3-5-6-8(9)10-7-4-2/h4H,2-3,5-7H2,1H3

InChI_3D 1S/C8H14O2/c1-3-5-6-8(9)10-7-4-2/h4H,2-3,5-7H2,1H3

AuxInfo 1/0/N:4,1,7,2,8,6,5,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s6s7;d3;s3s5;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1,0,0;1.5,2.5981,0;3.5,6.0622,0;1.5,.866,0;2,3.4641,0;3,5.1962,0;2.5,4.3301,0;.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.933,5.8122,0;3.067,6.3122,0;3.75,6.4952,0;1.067,1.116,0;1.933,.616,0;2.433,3.2141,0;1.567,3.7141,0;2.567,5.4462,0;3.433,4.9462,0;2.933,4.0801,0;2.067,4.5801,0;

Duplicates ChEBI180290

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180290.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180290.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180290.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	PWYXVVREDGESBB-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	6
Unbranched_Chain	4
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	2.21
logP	1.9058
PSA	26.3
MR	41.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.37081
PM7_Total_Energy_ev	-1762.31869
PM7_Electronic_Energy_ev	-8688.52244
PM7_Dipole_Debye	1.80383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.495
PM7_LUMO_Energy_ev	0.467
PM7_COSMO_Area_square_ang	206.8
PM7_COSMO_Volue_cubic_ang	196.08
PM7_Electron_Affinity_ev	-0.467
PM7_Ionization_Energy_ev	10.495
PM7_Energy_Gap_ev	10.962
PM7_Global_Hardness_ev	5.481
PM7_Global_Softness_ev	0.18244845831052728
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-1.37025
PM7_Electrophilicity_ev	2.293395000912242
OPENEYE_Name	allyl pentanoate
SMILES	C=CCOC(=O)CCCC
Canonical_SMILES	CCCCC(=O)OCC=C
InChI	1/C8H14O2/c1-3-5-6-8(9)10-7-4-2/h4H,2-3,5-7H2,1H3
InChI_3D	1S/C8H14O2/c1-3-5-6-8(9)10-7-4-2/h4H,2-3,5-7H2,1H3
AuxInfo	1/0/N:4,1,7,2,8,6,5,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s6s7;d3;s3s5;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1,0,0;1.5,2.5981,0;3.5,6.0622,0;1.5,.866,0;2,3.4641,0;3,5.1962,0;2.5,4.3301,0;.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.933,5.8122,0;3.067,6.3122,0;3.75,6.4952,0;1.067,1.116,0;1.933,.616,0;2.433,3.2141,0;1.567,3.7141,0;2.567,5.4462,0;3.433,4.9462,0;2.933,4.0801,0;2.067,4.5801,0;
Duplicates	ChEBI180290
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180290.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180290.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180290.sdf