CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192746 (106298)

Formula C₂₀H₃₂

MW 272.47

InChIKey KFHRKQVLZRJWNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 3

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 6.03

logP 6.928

PSA 0

MR 95.884

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.30277

PM7_Total_Energy_ev -2887.97167

PM7_Electronic_Energy_ev -24483.38883

PM7_Dipole_Debye 0.41489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev 0.375

PM7_COSMO_Area_square_ang 332.19

PM7_COSMO_Volue_cubic_ang 439.57

PM7_Electron_Affinity_ev -0.375

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 9.258

PM7_Global_Hardness_ev 4.629

PM7_Global_Softness_ev 0.21602937999567942

PM7_Chemical_Potential_ev -4.254

PM7_Electronigativity_ev 4.254

PM7_Back_Donation_Energy_ev -1.15725

PM7_Electrophilicity_ev 1.9546895657809462

OPENEYE_Name (3~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-1,3,6,10,14-pentaene

SMILES C=CC(=CCC=C(C)CCC=C(C)CCC=C(C)C)C

Canonical_SMILES C=C/C(=C/C/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C

InChI 1/C20H32/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11-12,14-15H,1,8-10,13,16H2,2-6H3

InChI_3D 1S/C20H32/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11-12,14-15H,1,8-10,13,16H2,2-6H3/b18-12+,19-15+,20-14+

AuxInfo 1/0/N:1,13,14,11,15,12,2,17,16,18,5,3,20,4,6,19,9,7,10,8/E:(2,3)/rA:52nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2w3;w4;d5;w6;s7;s8;s9;s9;s10;s3s4;s5;s6;s8s18;s10s17;s1;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;1,0,0;1,1.7321,0;2,3.4641,0;-.5,7.7942,0;3,6.9282,0;1.5,.866,0;1.5,4.3301,0;-1,8.6603,0;2.5,7.7942,0;2.5,.866,0;.5,4.3301,0;-2,8.6603,0;-.5,9.5263,0;3,8.6603,0;1.5,2.5981,0;.5,7.7942,0;2.5,6.0622,0;2,5.1962,0;1.5,7.7942,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.5,1.7321,0;2.5,3.4641,0;-.75,7.3612,0;3.5,6.9282,0;2.5,1.366,0;3,.866,0;2.5,.366,0;.5,3.8301,0;.5,4.8301,0;0,4.3301,0;-2,8.1603,0;-2,9.1603,0;-2.5,8.6603,0;-.933,9.7763,0;-.067,9.2763,0;-.25,9.9593,0;3.433,8.4103,0;2.567,8.9103,0;3.25,9.0933,0;1.933,2.3481,0;1.067,2.8481,0;.5,8.2942,0;.5,7.2942,0;2.067,6.3122,0;2.933,5.8122,0;1.567,5.4462,0;2.433,4.9462,0;1.5,8.2942,0;1.5,7.2942,0;

Duplicates ChEBI192746

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192746.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192746.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192746.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	KFHRKQVLZRJWNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	3
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	6.03
logP	6.928
PSA	0
MR	95.884
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.30277
PM7_Total_Energy_ev	-2887.97167
PM7_Electronic_Energy_ev	-24483.38883
PM7_Dipole_Debye	0.41489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	0.375
PM7_COSMO_Area_square_ang	332.19
PM7_COSMO_Volue_cubic_ang	439.57
PM7_Electron_Affinity_ev	-0.375
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	9.258
PM7_Global_Hardness_ev	4.629
PM7_Global_Softness_ev	0.21602937999567942
PM7_Chemical_Potential_ev	-4.254
PM7_Electronigativity_ev	4.254
PM7_Back_Donation_Energy_ev	-1.15725
PM7_Electrophilicity_ev	1.9546895657809462
OPENEYE_Name	(3~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-1,3,6,10,14-pentaene
SMILES	C=CC(=CCC=C(C)CCC=C(C)CCC=C(C)C)C
Canonical_SMILES	C=C/C(=C/C/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C
InChI	1/C20H32/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11-12,14-15H,1,8-10,13,16H2,2-6H3
InChI_3D	1S/C20H32/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11-12,14-15H,1,8-10,13,16H2,2-6H3/b18-12+,19-15+,20-14+
AuxInfo	1/0/N:1,13,14,11,15,12,2,17,16,18,5,3,20,4,6,19,9,7,10,8/E:(2,3)/rA:52nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2w3;w4;d5;w6;s7;s8;s9;s9;s10;s3s4;s5;s6;s8s18;s10s17;s1;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;1,0,0;1,1.7321,0;2,3.4641,0;-.5,7.7942,0;3,6.9282,0;1.5,.866,0;1.5,4.3301,0;-1,8.6603,0;2.5,7.7942,0;2.5,.866,0;.5,4.3301,0;-2,8.6603,0;-.5,9.5263,0;3,8.6603,0;1.5,2.5981,0;.5,7.7942,0;2.5,6.0622,0;2,5.1962,0;1.5,7.7942,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.5,1.7321,0;2.5,3.4641,0;-.75,7.3612,0;3.5,6.9282,0;2.5,1.366,0;3,.866,0;2.5,.366,0;.5,3.8301,0;.5,4.8301,0;0,4.3301,0;-2,8.1603,0;-2,9.1603,0;-2.5,8.6603,0;-.933,9.7763,0;-.067,9.2763,0;-.25,9.9593,0;3.433,8.4103,0;2.567,8.9103,0;3.25,9.0933,0;1.933,2.3481,0;1.067,2.8481,0;.5,8.2942,0;.5,7.2942,0;2.067,6.3122,0;2.933,5.8122,0;1.567,5.4462,0;2.433,4.9462,0;1.5,8.2942,0;1.5,7.2942,0;
Duplicates	ChEBI192746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192746.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192746.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192746.sdf