CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4366 (1717)

Formula C₁₁H₈O₂

MW 172.18

InChIKey LBAVIXQTLKRIGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 3

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 3.47

logP 0.7457

PSA 26.3

MR 50.288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.70701

PM7_Total_Energy_ev -2045.44889

PM7_Electronic_Energy_ev -9150.18381

PM7_Dipole_Debye 3.2943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.693

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 241.93

PM7_COSMO_Volue_cubic_ang 222.47

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 9.693

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -5.399

PM7_Electronigativity_ev 5.399

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 3.3941780391243594

OPENEYE_Name methyl (~{E})-dec-2-en-4,6,8-triynoate

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

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

InChI 1/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3

InChI_3D 1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+

AuxInfo 1/0/N:10,11,6,4,2,1,3,5,7,8,9,12,13/rA:21nCCCCCCCCCCCOOHHHHHHHH/rB:t1;s1;s2;t3;t4;s5;w7;s8;s6;;d9;s9s11;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-3.5,.866,0;-4.5,.866,0;4,0,0;-6,1.7321,0;-5,0,0;-5,1.7321,0;-3.25,-.433,0;-3.25,1.299,0;4,.5,0;4,-.5,0;4.5,0,0;-6,2.2321,0;-6,1.2321,0;-6.5,1.7321,0;

Duplicates ChEBI4366

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4366.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4366.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4366.sdf

Formula	C₁₁H₈O₂
MW	172.18
InChIKey	LBAVIXQTLKRIGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	3
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	3.47
logP	0.7457
PSA	26.3
MR	50.288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.70701
PM7_Total_Energy_ev	-2045.44889
PM7_Electronic_Energy_ev	-9150.18381
PM7_Dipole_Debye	3.2943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.693
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	241.93
PM7_COSMO_Volue_cubic_ang	222.47
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	9.693
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-5.399
PM7_Electronigativity_ev	5.399
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	3.3941780391243594
OPENEYE_Name	methyl (~{E})-dec-2-en-4,6,8-triynoate
SMILES	C(#CC#CC)C#CC=CC(=O)OC
Canonical_SMILES	CC#CC#CC#C/C=C/C(=O)OC
InChI	1/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3
InChI_3D	1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+
AuxInfo	1/0/N:10,11,6,4,2,1,3,5,7,8,9,12,13/rA:21nCCCCCCCCCCCOOHHHHHHHH/rB:t1;s1;s2;t3;t4;s5;w7;s8;s6;;d9;s9s11;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-3.5,.866,0;-4.5,.866,0;4,0,0;-6,1.7321,0;-5,0,0;-5,1.7321,0;-3.25,-.433,0;-3.25,1.299,0;4,.5,0;4,-.5,0;4.5,0,0;-6,2.2321,0;-6,1.2321,0;-6.5,1.7321,0;
Duplicates	ChEBI4366
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4366.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4366.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4366.sdf