CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184525_t0 (99230)

Formula C₂₆H₅₀O₂

MW 394.68

InChIKey SIZILKRQLSAJRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 23

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 10.01

logP 8.7466

PSA 34.14

MR 127.496

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.57796

PM7_Total_Energy_ev -4462.11799

PM7_Electronic_Energy_ev -43336.05345

PM7_Dipole_Debye 1.46743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.269

PM7_LUMO_Energy_ev 0.233

PM7_COSMO_Area_square_ang 490.49

PM7_COSMO_Volue_cubic_ang 613.67

PM7_Electron_Affinity_ev -0.233

PM7_Ionization_Energy_ev 10.269

PM7_Energy_Gap_ev 10.502

PM7_Global_Hardness_ev 5.251

PM7_Global_Softness_ev 0.19043991620643688

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -1.31275

PM7_Electrophilicity_ev 2.397669396305466

OPENEYE_Name hexacosane-7,9-dione

SMILES C(=O)(CC(=O)CCCCCCCCCCCCCCCCC)CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC

InChI 1/C26H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-26(28)24-25(27)22-20-8-6-4-2/h3-24H2,1-2H3

InChI_3D 1S/C26H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-26(28)24-25(27)22-20-8-6-4-2/h3-24H2,1-2H3

AuxInfo 1/0/N:4,3,9,8,13,12,16,14,18,20,22,24,26,25,23,21,19,17,15,10,11,6,7,5,1,2,27,28/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10s12;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;d1;d2;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;-1,-1.7321,0;-3,5.1962,0;-18,-1.7321,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-2.5,4.3301,0;-17,-1.7321,0;-1,1.7321,0;-3,-1.7321,0;-2,3.4641,0;-16,-1.7321,0;-1.5,2.5981,0;-4,-1.7321,0;-15,-1.7321,0;-5,-1.7321,0;-14,-1.7321,0;-6,-1.7321,0;-13,-1.7321,0;-7,-1.7321,0;-12,-1.7321,0;-8,-1.7321,0;-11,-1.7321,0;-9,-1.7321,0;-10,-1.7321,0;1,0,0;-.5,-2.5981,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-18,-1.2321,0;-18,-2.2321,0;-18.5,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2,-1.2321,0;-2,-2.2321,0;-2.933,4.0801,0;-2.067,4.5801,0;-17,-2.2321,0;-17,-1.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-3,-1.2321,0;-3,-2.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-16,-2.2321,0;-16,-1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-15,-2.2321,0;-15,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-13,-2.2321,0;-13,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-8,-1.2321,0;-8,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;-9,-1.2321,0;-9,-2.2321,0;-10,-2.2321,0;-10,-1.2321,0;

Duplicates ChEBI184525_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184525_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184525_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184525_t0.sdf

Formula	C₂₆H₅₀O₂
MW	394.68
InChIKey	SIZILKRQLSAJRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	23
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	10.01
logP	8.7466
PSA	34.14
MR	127.496
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.57796
PM7_Total_Energy_ev	-4462.11799
PM7_Electronic_Energy_ev	-43336.05345
PM7_Dipole_Debye	1.46743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.269
PM7_LUMO_Energy_ev	0.233
PM7_COSMO_Area_square_ang	490.49
PM7_COSMO_Volue_cubic_ang	613.67
PM7_Electron_Affinity_ev	-0.233
PM7_Ionization_Energy_ev	10.269
PM7_Energy_Gap_ev	10.502
PM7_Global_Hardness_ev	5.251
PM7_Global_Softness_ev	0.19043991620643688
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-1.31275
PM7_Electrophilicity_ev	2.397669396305466
OPENEYE_Name	hexacosane-7,9-dione
SMILES	C(=O)(CC(=O)CCCCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC
InChI	1/C26H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-26(28)24-25(27)22-20-8-6-4-2/h3-24H2,1-2H3
InChI_3D	1S/C26H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-26(28)24-25(27)22-20-8-6-4-2/h3-24H2,1-2H3
AuxInfo	1/0/N:4,3,9,8,13,12,16,14,18,20,22,24,26,25,23,21,19,17,15,10,11,6,7,5,1,2,27,28/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10s12;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;d1;d2;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;-1,-1.7321,0;-3,5.1962,0;-18,-1.7321,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-2.5,4.3301,0;-17,-1.7321,0;-1,1.7321,0;-3,-1.7321,0;-2,3.4641,0;-16,-1.7321,0;-1.5,2.5981,0;-4,-1.7321,0;-15,-1.7321,0;-5,-1.7321,0;-14,-1.7321,0;-6,-1.7321,0;-13,-1.7321,0;-7,-1.7321,0;-12,-1.7321,0;-8,-1.7321,0;-11,-1.7321,0;-9,-1.7321,0;-10,-1.7321,0;1,0,0;-.5,-2.5981,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-18,-1.2321,0;-18,-2.2321,0;-18.5,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2,-1.2321,0;-2,-2.2321,0;-2.933,4.0801,0;-2.067,4.5801,0;-17,-2.2321,0;-17,-1.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-3,-1.2321,0;-3,-2.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-16,-2.2321,0;-16,-1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-15,-2.2321,0;-15,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-13,-2.2321,0;-13,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-8,-1.2321,0;-8,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;-9,-1.2321,0;-9,-2.2321,0;-10,-2.2321,0;-10,-1.2321,0;
Duplicates	ChEBI184525_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184525_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184525_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184525_t0.sdf