CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192941 (106431)

Formula C₁₈H₃₂

MW 248.45

InChIKey WTEJQXMWOMOBHJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 18

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 7.78

logP 6.5958

PSA 0

MR 87.218

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.57498

PM7_Total_Energy_ev -2643.02091

PM7_Electronic_Energy_ev -20801.04311

PM7_Dipole_Debye 0.60836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev 0.958

PM7_COSMO_Area_square_ang 336.52

PM7_COSMO_Volue_cubic_ang 399.66

PM7_Electron_Affinity_ev -0.958

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 10.453

PM7_Global_Hardness_ev 5.2265

PM7_Global_Softness_ev 0.19133263178035015

PM7_Chemical_Potential_ev -4.2685

PM7_Electronigativity_ev 4.2685

PM7_Back_Donation_Energy_ev -1.306625

PM7_Electrophilicity_ev 1.7430491007366307

OPENEYE_Name (3~{Z},6~{Z},9~{Z})-octadeca-3,6,9-triene

SMILES C(=CCC=CCCCCCCCC)CC=CCC

Canonical_SMILES CCCCCCCC/C=CC/C=CC/C=CCC

InChI 1/C18H32/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3

InChI_3D 1S/C18H32/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3/b7-5-,13-11-,18-17-

AuxInfo 1/0/N:7,8,11,13,5,15,3,17,9,18,1,16,2,14,10,12,4,6/rA:50nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s7;s6;s8;s12;s13;s14;s15;s16s17;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;s17;s17;s18;s18;/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;-8,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-7,-3.4641,0;-2,-3.4641,0;-6,-3.4641,0;-3,-3.4641,0;-5,-3.4641,0;-4,-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;-8,-2.9641,0;-8,-3.9641,0;-8.5,-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;-7,-3.9641,0;-7,-2.9641,0;-2,-2.9641,0;-2,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;

Duplicates ChEBI192941

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192941.sdf

Formula	C₁₈H₃₂
MW	248.45
InChIKey	WTEJQXMWOMOBHJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	18
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	7.78
logP	6.5958
PSA	0
MR	87.218
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.57498
PM7_Total_Energy_ev	-2643.02091
PM7_Electronic_Energy_ev	-20801.04311
PM7_Dipole_Debye	0.60836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	0.958
PM7_COSMO_Area_square_ang	336.52
PM7_COSMO_Volue_cubic_ang	399.66
PM7_Electron_Affinity_ev	-0.958
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	10.453
PM7_Global_Hardness_ev	5.2265
PM7_Global_Softness_ev	0.19133263178035015
PM7_Chemical_Potential_ev	-4.2685
PM7_Electronigativity_ev	4.2685
PM7_Back_Donation_Energy_ev	-1.306625
PM7_Electrophilicity_ev	1.7430491007366307
OPENEYE_Name	(3~{Z},6~{Z},9~{Z})-octadeca-3,6,9-triene
SMILES	C(=CCC=CCCCCCCCC)CC=CCC
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCC
InChI	1/C18H32/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3
InChI_3D	1S/C18H32/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3/b7-5-,13-11-,18-17-
AuxInfo	1/0/N:7,8,11,13,5,15,3,17,9,18,1,16,2,14,10,12,4,6/rA:50nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s7;s6;s8;s12;s13;s14;s15;s16s17;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;s17;s17;s18;s18;/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;-8,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-7,-3.4641,0;-2,-3.4641,0;-6,-3.4641,0;-3,-3.4641,0;-5,-3.4641,0;-4,-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;-8,-2.9641,0;-8,-3.9641,0;-8.5,-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;-7,-3.9641,0;-7,-2.9641,0;-2,-2.9641,0;-2,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;
Duplicates	ChEBI192941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192941.sdf