CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192067 (105755)

Formula C₂₀H₄₀

MW 280.54

InChIKey LGDBXSABFKXCSX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 20

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 10.19

logP 7.824

PSA 0

MR 97.78

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.351

PM7_Total_Energy_ev -2998.39449

PM7_Electronic_Energy_ev -26404.46936

PM7_Dipole_Debye 0.07915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev 1.301

PM7_COSMO_Area_square_ang 368.84

PM7_COSMO_Volue_cubic_ang 458.07

PM7_Electron_Affinity_ev -1.301

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 10.794

PM7_Global_Hardness_ev 5.397

PM7_Global_Softness_ev 0.1852881230313137

PM7_Chemical_Potential_ev -4.096

PM7_Electronigativity_ev 4.096

PM7_Back_Donation_Energy_ev -1.34925

PM7_Electrophilicity_ev 1.5543094311654624

OPENEYE_Name (~{E})-icos-10-ene

SMILES C(=CCCCCCCCCC)CCCCCCCCC

Canonical_SMILES CCCCCCCCC/C=C/CCCCCCCCC

InChI 1/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3

InChI_3D 1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/b20-19+

AuxInfo 1/0/N:3,4,7,8,11,12,15,16,19,20,17,18,13,14,9,10,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:60nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.5,-.866,0;-4.5,7.7942,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-4,6.9282,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;-3.5,6.0622,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-3,5.1962,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;-2.5,4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.067,4.5801,0;-2.933,4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;

Duplicates ChEBI192067

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192067.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192067.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192067.sdf

Formula	C₂₀H₄₀
MW	280.54
InChIKey	LGDBXSABFKXCSX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	20
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	10.19
logP	7.824
PSA	0
MR	97.78
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.351
PM7_Total_Energy_ev	-2998.39449
PM7_Electronic_Energy_ev	-26404.46936
PM7_Dipole_Debye	0.07915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	1.301
PM7_COSMO_Area_square_ang	368.84
PM7_COSMO_Volue_cubic_ang	458.07
PM7_Electron_Affinity_ev	-1.301
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	10.794
PM7_Global_Hardness_ev	5.397
PM7_Global_Softness_ev	0.1852881230313137
PM7_Chemical_Potential_ev	-4.096
PM7_Electronigativity_ev	4.096
PM7_Back_Donation_Energy_ev	-1.34925
PM7_Electrophilicity_ev	1.5543094311654624
OPENEYE_Name	(~{E})-icos-10-ene
SMILES	C(=CCCCCCCCCC)CCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=C/CCCCCCCCC
InChI	1/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChI_3D	1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/b20-19+
AuxInfo	1/0/N:3,4,7,8,11,12,15,16,19,20,17,18,13,14,9,10,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:60nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.5,-.866,0;-4.5,7.7942,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-4,6.9282,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;-3.5,6.0622,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-3,5.1962,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;-2.5,4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.067,4.5801,0;-2.933,4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;
Duplicates	ChEBI192067
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192067.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192067.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192067.sdf