CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185864 (100449)

Formula C₁₁H₁₈O₂

MW 182.26

InChIKey BFZNMUGAZYAMTG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 8

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 3.74

logP 2.5233

PSA 26.3

MR 54.438

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.46874

PM7_Total_Energy_ev -2184.22026

PM7_Electronic_Energy_ev -11807.08997

PM7_Dipole_Debye 3.1531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.798

PM7_LUMO_Energy_ev 0.178

PM7_COSMO_Area_square_ang 264.68

PM7_COSMO_Volue_cubic_ang 254.38

PM7_Electron_Affinity_ev -0.178

PM7_Ionization_Energy_ev 10.798

PM7_Energy_Gap_ev 10.976

PM7_Global_Hardness_ev 5.488

PM7_Global_Softness_ev 0.18221574344023322

PM7_Chemical_Potential_ev -5.31

PM7_Electronigativity_ev 5.31

PM7_Back_Donation_Energy_ev -1.372

PM7_Electrophilicity_ev 2.5688866618075803

OPENEYE_Name ethyl non-2-ynoate

SMILES C(#CCCCCCC)C(=O)OCC

Canonical_SMILES CCCCCCC#CC(=O)OCC

InChI 1/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3

InChI_3D 1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3

AuxInfo 1/0/N:4,5,7,11,9,10,8,6,2,1,3,12,13/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;s1;;;s2;s4;s6;s7;s8s9;s5;d3;s3s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;-1,0,0;4,3,0;-.5,2.5981,0;2,0,0;4,2,0;3,0,0;4,1,0;4,0,0;-1,1.7321,0;-1.5,-.866,0;-1.5,.866,0;3.5,3,0;4.5,3,0;4,3.5,0;-.933,2.8481,0;-.067,2.3481,0;-.25,3.0311,0;2,.5,0;2,-.5,0;4.5,2,0;3.5,2,0;3,.5,0;3,-.5,0;4.5,1,0;3.5,1,0;4.5,0,0;4,-.5,0;-.567,1.4821,0;-1.433,1.9821,0;

Duplicates ChEBI185864

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185864.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185864.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185864.sdf

Formula	C₁₁H₁₈O₂
MW	182.26
InChIKey	BFZNMUGAZYAMTG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	8
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	3.74
logP	2.5233
PSA	26.3
MR	54.438
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.46874
PM7_Total_Energy_ev	-2184.22026
PM7_Electronic_Energy_ev	-11807.08997
PM7_Dipole_Debye	3.1531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.798
PM7_LUMO_Energy_ev	0.178
PM7_COSMO_Area_square_ang	264.68
PM7_COSMO_Volue_cubic_ang	254.38
PM7_Electron_Affinity_ev	-0.178
PM7_Ionization_Energy_ev	10.798
PM7_Energy_Gap_ev	10.976
PM7_Global_Hardness_ev	5.488
PM7_Global_Softness_ev	0.18221574344023322
PM7_Chemical_Potential_ev	-5.31
PM7_Electronigativity_ev	5.31
PM7_Back_Donation_Energy_ev	-1.372
PM7_Electrophilicity_ev	2.5688866618075803
OPENEYE_Name	ethyl non-2-ynoate
SMILES	C(#CCCCCCC)C(=O)OCC
Canonical_SMILES	CCCCCCC#CC(=O)OCC
InChI	1/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3
InChI_3D	1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3
AuxInfo	1/0/N:4,5,7,11,9,10,8,6,2,1,3,12,13/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;s1;;;s2;s4;s6;s7;s8s9;s5;d3;s3s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;-1,0,0;4,3,0;-.5,2.5981,0;2,0,0;4,2,0;3,0,0;4,1,0;4,0,0;-1,1.7321,0;-1.5,-.866,0;-1.5,.866,0;3.5,3,0;4.5,3,0;4,3.5,0;-.933,2.8481,0;-.067,2.3481,0;-.25,3.0311,0;2,.5,0;2,-.5,0;4.5,2,0;3.5,2,0;3,.5,0;3,-.5,0;4.5,1,0;3.5,1,0;4.5,0,0;4,-.5,0;-.567,1.4821,0;-1.433,1.9821,0;
Duplicates	ChEBI185864
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185864.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185864.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185864.sdf