CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6347 (2760)

Formula C₁₁H₁₂O₂

MW 176.21

InChIKey LWONXTYZMYZRSU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 9

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 3.46

logP 1.5225

PSA 26.3

MR 52.126

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.71716

PM7_Total_Energy_ev -2101.05282

PM7_Electronic_Energy_ev -10112.70717

PM7_Dipole_Debye 3.14471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.804

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 249.89

PM7_COSMO_Volue_cubic_ang 235.37

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 9.804

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -5.348

PM7_Electronigativity_ev 5.348

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 3.2092800718132857

OPENEYE_Name methyl (~{E})-dec-2-en-4,6-diynoate

SMILES C(#CC=CC(=O)OC)C#CCCC

Canonical_SMILES CCCC#CC#C/C=C/C(=O)OC

InChI 1/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3

InChI_3D 1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9+

AuxInfo 1/0/N:8,9,11,10,4,2,1,3,5,6,7,12,13/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;;;s4;s8s10;d7;s7s9;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,.866,0;-3.5,.866,0;3,-2,0;-5,1.7321,0;3,0,0;3,-1,0;-4,0,0;-4,1.7321,0;-2.25,-.433,0;-2.25,1.299,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;-5,2.2321,0;-5,1.2321,0;-5.5,1.7321,0;3.5,0,0;3,.5,0;2.5,-1,0;3.5,-1,0;

Duplicates ChEBI6347

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6347.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6347.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6347.sdf

Formula	C₁₁H₁₂O₂
MW	176.21
InChIKey	LWONXTYZMYZRSU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	9
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	3.46
logP	1.5225
PSA	26.3
MR	52.126
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.71716
PM7_Total_Energy_ev	-2101.05282
PM7_Electronic_Energy_ev	-10112.70717
PM7_Dipole_Debye	3.14471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.804
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	249.89
PM7_COSMO_Volue_cubic_ang	235.37
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	9.804
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-5.348
PM7_Electronigativity_ev	5.348
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	3.2092800718132857
OPENEYE_Name	methyl (~{E})-dec-2-en-4,6-diynoate
SMILES	C(#CC=CC(=O)OC)C#CCCC
Canonical_SMILES	CCCC#CC#C/C=C/C(=O)OC
InChI	1/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3
InChI_3D	1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9+
AuxInfo	1/0/N:8,9,11,10,4,2,1,3,5,6,7,12,13/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;;;s4;s8s10;d7;s7s9;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,.866,0;-3.5,.866,0;3,-2,0;-5,1.7321,0;3,0,0;3,-1,0;-4,0,0;-4,1.7321,0;-2.25,-.433,0;-2.25,1.299,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;-5,2.2321,0;-5,1.2321,0;-5.5,1.7321,0;3.5,0,0;3,.5,0;2.5,-1,0;3.5,-1,0;
Duplicates	ChEBI6347
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6347.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6347.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6347.sdf