CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186821 (101308)

Formula C₁₆H₂₈

MW 220.4

InChIKey XIOMYUYIOZJQJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 16

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 6.68

logP 5.8156

PSA 0

MR 77.604

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.76131

PM7_Total_Energy_ev -2343.26546

PM7_Electronic_Energy_ev -15648.59093

PM7_Dipole_Debye 0.25115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev 0.978

PM7_COSMO_Area_square_ang 342.06

PM7_COSMO_Volue_cubic_ang 344.17

PM7_Electron_Affinity_ev -0.978

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 10.53

PM7_Global_Hardness_ev 5.265

PM7_Global_Softness_ev 0.1899335232668566

PM7_Chemical_Potential_ev -4.287

PM7_Electronigativity_ev 4.287

PM7_Back_Donation_Energy_ev -1.31625

PM7_Electrophilicity_ev 1.745334188034188

OPENEYE_Name (3~{E},6~{E},9~{E})-hexadeca-3,6,9-triene

SMILES C(=CCC=CCCCCCC)CC=CCC

Canonical_SMILES CCCCCC/C=C/C/C=C/C/C=C/CC

InChI 1/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h5,7,11,13-14,16H,3-4,6,8-10,12,15H2,1-2H3

InChI_3D 1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h5,7,11,13-14,16H,3-4,6,8-10,12,15H2,1-2H3/b7-5+,13-11+,16-14+

AuxInfo 1/0/N:7,8,11,13,5,15,3,16,9,14,1,12,2,6,10,4/rA:44nCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s7;s6;s8;s12;s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-6,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-5,-3.4641,0;-2,-3.4641,0;-4,-3.4641,0;-3,-3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-6,-2.9641,0;-6,-3.9641,0;-6.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-2,-2.9641,0;-2,-3.9641,0;-4,-3.9641,0;-4,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;

Duplicates ChEBI186821

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186821.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186821.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186821.sdf

Formula	C₁₆H₂₈
MW	220.4
InChIKey	XIOMYUYIOZJQJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	16
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	6.68
logP	5.8156
PSA	0
MR	77.604
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.76131
PM7_Total_Energy_ev	-2343.26546
PM7_Electronic_Energy_ev	-15648.59093
PM7_Dipole_Debye	0.25115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	0.978
PM7_COSMO_Area_square_ang	342.06
PM7_COSMO_Volue_cubic_ang	344.17
PM7_Electron_Affinity_ev	-0.978
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	10.53
PM7_Global_Hardness_ev	5.265
PM7_Global_Softness_ev	0.1899335232668566
PM7_Chemical_Potential_ev	-4.287
PM7_Electronigativity_ev	4.287
PM7_Back_Donation_Energy_ev	-1.31625
PM7_Electrophilicity_ev	1.745334188034188
OPENEYE_Name	(3~{E},6~{E},9~{E})-hexadeca-3,6,9-triene
SMILES	C(=CCC=CCCCCCC)CC=CCC
Canonical_SMILES	CCCCCC/C=C/C/C=C/C/C=C/CC
InChI	1/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h5,7,11,13-14,16H,3-4,6,8-10,12,15H2,1-2H3
InChI_3D	1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h5,7,11,13-14,16H,3-4,6,8-10,12,15H2,1-2H3/b7-5+,13-11+,16-14+
AuxInfo	1/0/N:7,8,11,13,5,15,3,16,9,14,1,12,2,6,10,4/rA:44nCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s7;s6;s8;s12;s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-6,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-5,-3.4641,0;-2,-3.4641,0;-4,-3.4641,0;-3,-3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-6,-2.9641,0;-6,-3.9641,0;-6.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-2,-2.9641,0;-2,-3.9641,0;-4,-3.9641,0;-4,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;
Duplicates	ChEBI186821
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186821.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186821.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186821.sdf