CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191588 (105373)

Formula C₁₁H₁₈

MW 150.26

InChIKey JQQDKNVOSLONRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 3.8651

PSA 0

MR 53.569

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.7728

PM7_Total_Energy_ev -1593.36034

PM7_Electronic_Energy_ev -8881.22086

PM7_Dipole_Debye 0.83418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.307

PM7_COSMO_Area_square_ang 240.18

PM7_COSMO_Volue_cubic_ang 236.57

PM7_Electron_Affinity_ev 0.307

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 2.433389227041721

OPENEYE_Name (3~{E},5~{Z})-undeca-1,3,5-triene

SMILES C=CC=CC=CCCCCC

Canonical_SMILES CCCCC/C=CC=CC=C

InChI 1/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3

InChI_3D 1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9-

AuxInfo 1/0/N:1,7,2,9,3,11,4,10,5,8,6/rA:29nCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;;s6;s7;s8;s9s10;s1;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;1.5,.866,0;1,1.7321,0;1.5,2.5981,0;1,3.4641,0;3.5,7.7942,0;1.5,4.3301,0;3,6.9282,0;2,5.1962,0;2.5,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2,.866,0;.5,1.7321,0;2,2.5981,0;.5,3.4641,0;3.933,7.5442,0;3.067,8.0442,0;3.75,8.2272,0;1.933,4.0801,0;1.067,4.5801,0;2.567,7.1782,0;3.433,6.6782,0;2.433,4.9462,0;1.567,5.4462,0;2.067,6.3122,0;2.933,5.8122,0;

Duplicates ChEBI191588

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191588.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191588.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191588.sdf

Formula	C₁₁H₁₈
MW	150.26
InChIKey	JQQDKNVOSLONRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	3.8651
PSA	0
MR	53.569
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.7728
PM7_Total_Energy_ev	-1593.36034
PM7_Electronic_Energy_ev	-8881.22086
PM7_Dipole_Debye	0.83418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.307
PM7_COSMO_Area_square_ang	240.18
PM7_COSMO_Volue_cubic_ang	236.57
PM7_Electron_Affinity_ev	0.307
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	2.433389227041721
OPENEYE_Name	(3~{E},5~{Z})-undeca-1,3,5-triene
SMILES	C=CC=CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC=CC=C
InChI	1/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3
InChI_3D	1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9-
AuxInfo	1/0/N:1,7,2,9,3,11,4,10,5,8,6/rA:29nCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;;s6;s7;s8;s9s10;s1;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;1.5,.866,0;1,1.7321,0;1.5,2.5981,0;1,3.4641,0;3.5,7.7942,0;1.5,4.3301,0;3,6.9282,0;2,5.1962,0;2.5,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2,.866,0;.5,1.7321,0;2,2.5981,0;.5,3.4641,0;3.933,7.5442,0;3.067,8.0442,0;3.75,8.2272,0;1.933,4.0801,0;1.067,4.5801,0;2.567,7.1782,0;3.433,6.6782,0;2.433,4.9462,0;1.567,5.4462,0;2.067,6.3122,0;2.933,5.8122,0;
Duplicates	ChEBI191588
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191588.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191588.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191588.sdf