CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186968 (101435)

Formula C₁₁H₂₂

MW 154.29

InChIKey JABYJIQOLGWMQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 32

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 5.24

logP 4.3131

PSA 0

MR 54.517

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.19896

PM7_Total_Energy_ev -1648.87732

PM7_Electronic_Energy_ev -9842.43774

PM7_Dipole_Debye 0.13164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev 1.237

PM7_COSMO_Area_square_ang 247.68

PM7_COSMO_Volue_cubic_ang 248.77

PM7_Electron_Affinity_ev -1.237

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 10.805

PM7_Global_Hardness_ev 5.4025

PM7_Global_Softness_ev 0.18509949097639983

PM7_Chemical_Potential_ev -4.1655

PM7_Electronigativity_ev 4.1655

PM7_Back_Donation_Energy_ev -1.350625

PM7_Electrophilicity_ev 1.6058667515039333

OPENEYE_Name (~{E})-undec-4-ene

SMILES C(=CCCCCCC)CCC

Canonical_SMILES CCCCCC/C=C/CCC

InChI 1/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3

InChI_3D 1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+

AuxInfo 1/0/N:3,4,7,8,5,10,1,11,2,9,6/rA:33nCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3s5;s4;s6;s8;s9s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;

Duplicates ChEBI186968

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186968.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186968.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186968.sdf

Formula	C₁₁H₂₂
MW	154.29
InChIKey	JABYJIQOLGWMQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	32
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	5.24
logP	4.3131
PSA	0
MR	54.517
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.19896
PM7_Total_Energy_ev	-1648.87732
PM7_Electronic_Energy_ev	-9842.43774
PM7_Dipole_Debye	0.13164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	1.237
PM7_COSMO_Area_square_ang	247.68
PM7_COSMO_Volue_cubic_ang	248.77
PM7_Electron_Affinity_ev	-1.237
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	10.805
PM7_Global_Hardness_ev	5.4025
PM7_Global_Softness_ev	0.18509949097639983
PM7_Chemical_Potential_ev	-4.1655
PM7_Electronigativity_ev	4.1655
PM7_Back_Donation_Energy_ev	-1.350625
PM7_Electrophilicity_ev	1.6058667515039333
OPENEYE_Name	(~{E})-undec-4-ene
SMILES	C(=CCCCCCC)CCC
Canonical_SMILES	CCCCCC/C=C/CCC
InChI	1/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3
InChI_3D	1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+
AuxInfo	1/0/N:3,4,7,8,5,10,1,11,2,9,6/rA:33nCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3s5;s4;s6;s8;s9s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;
Duplicates	ChEBI186968
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186968.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186968.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186968.sdf