CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184289 (99031)

Formula C₂₆H₅₂

MW 364.7

InChIKey OMXANELYEWRDAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 23

Unbranched_Chain 26

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 13.97

logP 10.1646

PSA 0

MR 126.622

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.3453

PM7_Total_Energy_ev -3898.13605

PM7_Electronic_Energy_ev -31417.29388

PM7_Dipole_Debye 0.55721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.104

PM7_LUMO_Energy_ev 1.1

PM7_COSMO_Area_square_ang 552.59

PM7_COSMO_Volue_cubic_ang 577.74

PM7_Electron_Affinity_ev -1.1

PM7_Ionization_Energy_ev 10.104

PM7_Energy_Gap_ev 11.204

PM7_Global_Hardness_ev 5.602

PM7_Global_Softness_ev 0.1785076758300607

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -1.4005

PM7_Electrophilicity_ev 1.8089971438771868

OPENEYE_Name hexacos-1-ene

SMILES C=CCCCCCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCC=C

InChI 1/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-26H2,2H3

InChI_3D 1S/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-26H2,2H3

AuxInfo 1/0/N:1,3,2,5,4,7,6,9,8,11,10,13,12,15,14,17,16,19,18,21,20,23,22,25,24,26/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;s1;s1;s2;s3;s3;s3;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;1,0,0;15.5622,11.2224,0;1.5,.866,0;14.6962,11.7224,0;2,1.7321,0;13.8301,12.2224,0;2.5,2.5981,0;12.9641,12.7224,0;3,3.4641,0;12.0981,13.2224,0;3.5,4.3301,0;11.2321,13.7224,0;4,5.1962,0;10.366,14.2224,0;4.5,6.0622,0;9.5,14.7224,0;5,6.9282,0;9,13.8564,0;5.5,7.7942,0;8.5,12.9904,0;6,8.6603,0;8,12.1244,0;6.5,9.5263,0;7.5,11.2583,0;7,10.3923,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;15.8122,11.6554,0;15.3122,10.7894,0;15.9952,10.9724,0;1.067,1.116,0;1.933,.616,0;14.4462,11.2894,0;14.9462,12.1554,0;1.567,1.9821,0;2.433,1.4821,0;13.5801,11.7894,0;14.0801,12.6554,0;2.067,2.8481,0;2.933,2.3481,0;12.7141,12.2894,0;13.2141,13.1554,0;2.567,3.7141,0;3.433,3.2141,0;11.8481,12.7894,0;12.3481,13.6554,0;3.067,4.5801,0;3.933,4.0801,0;10.9821,13.2894,0;11.4821,14.1554,0;3.567,5.4462,0;4.433,4.9462,0;10.116,13.7894,0;10.616,14.6554,0;4.067,6.3122,0;4.933,5.8122,0;9.75,15.1554,0;9.067,14.9724,0;4.567,7.1782,0;5.433,6.6782,0;9.433,13.6064,0;8.567,14.1064,0;5.067,8.0442,0;5.933,7.5442,0;8.933,12.7404,0;8.067,13.2404,0;5.567,8.9103,0;6.433,8.4103,0;8.433,11.8744,0;7.567,12.3744,0;6.067,9.7763,0;6.933,9.2763,0;7.933,11.0083,0;7.067,11.5083,0;6.567,10.6423,0;7.433,10.1423,0;

Duplicates ChEBI184289

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184289.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184289.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184289.sdf

Formula	C₂₆H₅₂
MW	364.7
InChIKey	OMXANELYEWRDAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	23
Unbranched_Chain	26
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	13.97
logP	10.1646
PSA	0
MR	126.622
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.3453
PM7_Total_Energy_ev	-3898.13605
PM7_Electronic_Energy_ev	-31417.29388
PM7_Dipole_Debye	0.55721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.104
PM7_LUMO_Energy_ev	1.1
PM7_COSMO_Area_square_ang	552.59
PM7_COSMO_Volue_cubic_ang	577.74
PM7_Electron_Affinity_ev	-1.1
PM7_Ionization_Energy_ev	10.104
PM7_Energy_Gap_ev	11.204
PM7_Global_Hardness_ev	5.602
PM7_Global_Softness_ev	0.1785076758300607
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-1.4005
PM7_Electrophilicity_ev	1.8089971438771868
OPENEYE_Name	hexacos-1-ene
SMILES	C=CCCCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCC=C
InChI	1/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-26H2,2H3
InChI_3D	1S/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-26H2,2H3
AuxInfo	1/0/N:1,3,2,5,4,7,6,9,8,11,10,13,12,15,14,17,16,19,18,21,20,23,22,25,24,26/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;s1;s1;s2;s3;s3;s3;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;1,0,0;15.5622,11.2224,0;1.5,.866,0;14.6962,11.7224,0;2,1.7321,0;13.8301,12.2224,0;2.5,2.5981,0;12.9641,12.7224,0;3,3.4641,0;12.0981,13.2224,0;3.5,4.3301,0;11.2321,13.7224,0;4,5.1962,0;10.366,14.2224,0;4.5,6.0622,0;9.5,14.7224,0;5,6.9282,0;9,13.8564,0;5.5,7.7942,0;8.5,12.9904,0;6,8.6603,0;8,12.1244,0;6.5,9.5263,0;7.5,11.2583,0;7,10.3923,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;15.8122,11.6554,0;15.3122,10.7894,0;15.9952,10.9724,0;1.067,1.116,0;1.933,.616,0;14.4462,11.2894,0;14.9462,12.1554,0;1.567,1.9821,0;2.433,1.4821,0;13.5801,11.7894,0;14.0801,12.6554,0;2.067,2.8481,0;2.933,2.3481,0;12.7141,12.2894,0;13.2141,13.1554,0;2.567,3.7141,0;3.433,3.2141,0;11.8481,12.7894,0;12.3481,13.6554,0;3.067,4.5801,0;3.933,4.0801,0;10.9821,13.2894,0;11.4821,14.1554,0;3.567,5.4462,0;4.433,4.9462,0;10.116,13.7894,0;10.616,14.6554,0;4.067,6.3122,0;4.933,5.8122,0;9.75,15.1554,0;9.067,14.9724,0;4.567,7.1782,0;5.433,6.6782,0;9.433,13.6064,0;8.567,14.1064,0;5.067,8.0442,0;5.933,7.5442,0;8.933,12.7404,0;8.067,13.2404,0;5.567,8.9103,0;6.433,8.4103,0;8.433,11.8744,0;7.567,12.3744,0;6.067,9.7763,0;6.933,9.2763,0;7.933,11.0083,0;7.067,11.5083,0;6.567,10.6423,0;7.433,10.1423,0;
Duplicates	ChEBI184289
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184289.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184289.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184289.sdf