CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187005 (101466)

Formula C₁₁H₂₀

MW 152.28

InChIKey XWPKMRGTMCGZKL-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 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 0

XLogP3 0

XLogP 4.99

logP 4.0891

PSA 0

MR 54.043

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.45251

PM7_Total_Energy_ev -1621.14699

PM7_Electronic_Energy_ev -9427.34033

PM7_Dipole_Debye 0.42451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev 0.331

PM7_COSMO_Area_square_ang 243.81

PM7_COSMO_Volue_cubic_ang 239.33

PM7_Electron_Affinity_ev -0.331

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 9.185

PM7_Global_Hardness_ev 4.5925

PM7_Global_Softness_ev 0.21774632553075668

PM7_Chemical_Potential_ev -4.2615

PM7_Electronigativity_ev 4.2615

PM7_Back_Donation_Energy_ev -1.148125

PM7_Electrophilicity_ev 1.9771782525857375

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

SMILES C(=CCC)C=CCCCCC

Canonical_SMILES CCCCC/C=CC=CCC

InChI 1/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h5,7,9,11H,3-4,6,8,10H2,1-2H3

InChI_3D 1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h5,7,9,11H,3-4,6,8,10H2,1-2H3/b7-5+,11-9-

AuxInfo 1/0/N:5,6,7,9,3,11,1,10,2,8,4/rA:31nCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3s5;s4;s6;s8;s9s10;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;5,-1.7321,0;-1.5,.866,0;1,-1.7321,0;4,-1.7321,0;2,-1.7321,0;3,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;5,-1.2321,0;5,-2.2321,0;5.5,-1.7321,0;-1.5,1.366,0;-1.5,.366,0;1,-2.2321,0;1,-1.2321,0;4,-2.2321,0;4,-1.2321,0;2,-2.2321,0;2,-1.2321,0;3,-1.2321,0;3,-2.2321,0;

Duplicates ChEBI187005

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187005.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187005.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187005.sdf

Formula	C₁₁H₂₀
MW	152.28
InChIKey	XWPKMRGTMCGZKL-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	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	0
XLogP3	0
XLogP	4.99
logP	4.0891
PSA	0
MR	54.043
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.45251
PM7_Total_Energy_ev	-1621.14699
PM7_Electronic_Energy_ev	-9427.34033
PM7_Dipole_Debye	0.42451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	0.331
PM7_COSMO_Area_square_ang	243.81
PM7_COSMO_Volue_cubic_ang	239.33
PM7_Electron_Affinity_ev	-0.331
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	9.185
PM7_Global_Hardness_ev	4.5925
PM7_Global_Softness_ev	0.21774632553075668
PM7_Chemical_Potential_ev	-4.2615
PM7_Electronigativity_ev	4.2615
PM7_Back_Donation_Energy_ev	-1.148125
PM7_Electrophilicity_ev	1.9771782525857375
OPENEYE_Name	(3~{E},5~{Z})-undeca-3,5-diene
SMILES	C(=CCC)C=CCCCCC
Canonical_SMILES	CCCCC/C=CC=CCC
InChI	1/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h5,7,9,11H,3-4,6,8,10H2,1-2H3
InChI_3D	1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h5,7,9,11H,3-4,6,8,10H2,1-2H3/b7-5+,11-9-
AuxInfo	1/0/N:5,6,7,9,3,11,1,10,2,8,4/rA:31nCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3s5;s4;s6;s8;s9s10;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;5,-1.7321,0;-1.5,.866,0;1,-1.7321,0;4,-1.7321,0;2,-1.7321,0;3,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;5,-1.2321,0;5,-2.2321,0;5.5,-1.7321,0;-1.5,1.366,0;-1.5,.366,0;1,-2.2321,0;1,-1.2321,0;4,-2.2321,0;4,-1.2321,0;2,-2.2321,0;2,-1.2321,0;3,-1.2321,0;3,-2.2321,0;
Duplicates	ChEBI187005
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187005.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187005.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187005.sdf