CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187080 (101530)

Formula C₁₁H₂₀

MW 152.28

InChIKey KHZYHTLTISWFGH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

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 5.06

logP 4.0891

PSA 0

MR 54.043

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.06798

PM7_Total_Energy_ev -1621.00797

PM7_Electronic_Energy_ev -9289.29524

PM7_Dipole_Debye 0.44978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev 0.963

PM7_COSMO_Area_square_ang 246.75

PM7_COSMO_Volue_cubic_ang 244.44

PM7_Electron_Affinity_ev -0.963

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 10.67

PM7_Global_Hardness_ev 5.335

PM7_Global_Softness_ev 0.18744142455482662

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.33375

PM7_Electrophilicity_ev 1.7914136832239924

OPENEYE_Name (4~{E})-undeca-1,4-diene

SMILES C=CCC=CCCCCCC

Canonical_SMILES CCCCCC/C=C/CC=C

InChI 1/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,7,9H,1,4-6,8,10-11H2,2H3

InChI_3D 1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,7,9H,1,4-6,8,10-11H2,2H3/b9-7+

AuxInfo 1/0/N:1,5,2,8,6,10,3,11,4,9,7/rA:31nCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s2s3;s4;s5;s7;s8;s9s10;s1;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;2,1.7321,0;1.5,2.5981,0;-4.5,2.5981,0;1.5,.866,0;.5,2.5981,0;-3.5,2.5981,0;-.5,2.5981,0;-2.5,2.5981,0;-1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.5,1.7321,0;1.75,3.0311,0;-4.5,2.0981,0;-4.5,3.0981,0;-5,2.5981,0;1.933,.616,0;1.067,1.116,0;.5,2.0981,0;.5,3.0981,0;-3.5,3.0981,0;-3.5,2.0981,0;-.5,2.0981,0;-.5,3.0981,0;-2.5,3.0981,0;-2.5,2.0981,0;-1.5,2.0981,0;-1.5,3.0981,0;

Duplicates ChEBI187080

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187080.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187080.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187080.sdf

Formula	C₁₁H₂₀
MW	152.28
InChIKey	KHZYHTLTISWFGH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
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	5.06
logP	4.0891
PSA	0
MR	54.043
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.06798
PM7_Total_Energy_ev	-1621.00797
PM7_Electronic_Energy_ev	-9289.29524
PM7_Dipole_Debye	0.44978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	0.963
PM7_COSMO_Area_square_ang	246.75
PM7_COSMO_Volue_cubic_ang	244.44
PM7_Electron_Affinity_ev	-0.963
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	10.67
PM7_Global_Hardness_ev	5.335
PM7_Global_Softness_ev	0.18744142455482662
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.33375
PM7_Electrophilicity_ev	1.7914136832239924
OPENEYE_Name	(4~{E})-undeca-1,4-diene
SMILES	C=CCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=C/CC=C
InChI	1/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,7,9H,1,4-6,8,10-11H2,2H3
InChI_3D	1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,7,9H,1,4-6,8,10-11H2,2H3/b9-7+
AuxInfo	1/0/N:1,5,2,8,6,10,3,11,4,9,7/rA:31nCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s2s3;s4;s5;s7;s8;s9s10;s1;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;2,1.7321,0;1.5,2.5981,0;-4.5,2.5981,0;1.5,.866,0;.5,2.5981,0;-3.5,2.5981,0;-.5,2.5981,0;-2.5,2.5981,0;-1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.5,1.7321,0;1.75,3.0311,0;-4.5,2.0981,0;-4.5,3.0981,0;-5,2.5981,0;1.933,.616,0;1.067,1.116,0;.5,2.0981,0;.5,3.0981,0;-3.5,3.0981,0;-3.5,2.0981,0;-.5,2.0981,0;-.5,3.0981,0;-2.5,3.0981,0;-2.5,2.0981,0;-1.5,2.0981,0;-1.5,3.0981,0;
Duplicates	ChEBI187080
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187080.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187080.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187080.sdf