CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192135_t0 (105794)

Formula C₂₄H₄₆O₂

MW 366.63

InChIKey HELWZCJQPKOOIY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 21

Unbranched_Chain 18

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 9.02

logP 7.9664

PSA 34.14

MR 117.882

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.34553

PM7_Total_Energy_ev -4162.12017

PM7_Electronic_Energy_ev -38663.48836

PM7_Dipole_Debye 3.96975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.048

PM7_LUMO_Energy_ev 0.502

PM7_COSMO_Area_square_ang 451.34

PM7_COSMO_Volue_cubic_ang 564.39

PM7_Electron_Affinity_ev -0.502

PM7_Ionization_Energy_ev 10.048

PM7_Energy_Gap_ev 10.55

PM7_Global_Hardness_ev 5.275

PM7_Global_Softness_ev 0.1895734597156398

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.31875

PM7_Electrophilicity_ev 2.15938663507109

OPENEYE_Name tetracosane-4,6-dione

SMILES C(=O)(CC(=O)CCCCCCCCCCCCCCCCCC)CCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC

InChI 1/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-4-2/h3-22H2,1-2H3

InChI_3D 1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-4-2/h3-22H2,1-2H3

AuxInfo 1/0/N:4,3,9,8,11,13,15,17,19,21,23,24,22,20,18,16,14,12,10,6,7,5,1,2,25,26/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3s6;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;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;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-19,-1.732,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-1,1.7321,0;-18,-1.732,0;-3,-1.7321,0;-17,-1.732,0;-4,-1.7321,0;-16,-1.732,0;-5,-1.7321,0;-15,-1.732,0;-6,-1.7321,0;-14,-1.732,0;-7,-1.7321,0;-13,-1.732,0;-8,-1.732,0;-12,-1.732,0;-9,-1.732,0;-11,-1.732,0;-10,-1.732,0;1,0,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-19,-2.232,0;-19,-1.232,0;-19.5,-1.732,0;-.933,-.616,0;-.067,-1.116,0;-.067,1.116,0;-.933,.616,0;-2,-2.2321,0;-2,-1.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-18,-1.232,0;-18,-2.232,0;-3,-2.2321,0;-3,-1.2321,0;-17,-1.232,0;-17,-2.232,0;-4,-2.2321,0;-4,-1.2321,0;-16,-1.232,0;-16,-2.232,0;-5,-2.2321,0;-5,-1.2321,0;-15,-1.232,0;-15,-2.232,0;-6,-2.2321,0;-6,-1.2321,0;-14,-1.232,0;-14,-2.232,0;-7,-2.2321,0;-7,-1.2321,0;-13,-1.232,0;-13,-2.232,0;-8,-2.232,0;-8,-1.232,0;-12,-1.232,0;-12,-2.232,0;-9,-2.232,0;-9,-1.232,0;-11,-1.232,0;-11,-2.232,0;-10,-2.232,0;-10,-1.232,0;

Duplicates ChEBI192135_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192135_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192135_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192135_t0.sdf

Formula	C₂₄H₄₆O₂
MW	366.63
InChIKey	HELWZCJQPKOOIY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	21
Unbranched_Chain	18
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	9.02
logP	7.9664
PSA	34.14
MR	117.882
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.34553
PM7_Total_Energy_ev	-4162.12017
PM7_Electronic_Energy_ev	-38663.48836
PM7_Dipole_Debye	3.96975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.048
PM7_LUMO_Energy_ev	0.502
PM7_COSMO_Area_square_ang	451.34
PM7_COSMO_Volue_cubic_ang	564.39
PM7_Electron_Affinity_ev	-0.502
PM7_Ionization_Energy_ev	10.048
PM7_Energy_Gap_ev	10.55
PM7_Global_Hardness_ev	5.275
PM7_Global_Softness_ev	0.1895734597156398
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.31875
PM7_Electrophilicity_ev	2.15938663507109
OPENEYE_Name	tetracosane-4,6-dione
SMILES	C(=O)(CC(=O)CCCCCCCCCCCCCCCCCC)CCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC
InChI	1/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-4-2/h3-22H2,1-2H3
InChI_3D	1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-4-2/h3-22H2,1-2H3
AuxInfo	1/0/N:4,3,9,8,11,13,15,17,19,21,23,24,22,20,18,16,14,12,10,6,7,5,1,2,25,26/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3s6;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;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;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-19,-1.732,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-1,1.7321,0;-18,-1.732,0;-3,-1.7321,0;-17,-1.732,0;-4,-1.7321,0;-16,-1.732,0;-5,-1.7321,0;-15,-1.732,0;-6,-1.7321,0;-14,-1.732,0;-7,-1.7321,0;-13,-1.732,0;-8,-1.732,0;-12,-1.732,0;-9,-1.732,0;-11,-1.732,0;-10,-1.732,0;1,0,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-19,-2.232,0;-19,-1.232,0;-19.5,-1.732,0;-.933,-.616,0;-.067,-1.116,0;-.067,1.116,0;-.933,.616,0;-2,-2.2321,0;-2,-1.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-18,-1.232,0;-18,-2.232,0;-3,-2.2321,0;-3,-1.2321,0;-17,-1.232,0;-17,-2.232,0;-4,-2.2321,0;-4,-1.2321,0;-16,-1.232,0;-16,-2.232,0;-5,-2.2321,0;-5,-1.2321,0;-15,-1.232,0;-15,-2.232,0;-6,-2.2321,0;-6,-1.2321,0;-14,-1.232,0;-14,-2.232,0;-7,-2.2321,0;-7,-1.2321,0;-13,-1.232,0;-13,-2.232,0;-8,-2.232,0;-8,-1.232,0;-12,-1.232,0;-12,-2.232,0;-9,-2.232,0;-9,-1.232,0;-11,-1.232,0;-11,-2.232,0;-10,-2.232,0;-10,-1.232,0;
Duplicates	ChEBI192135_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192135_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192135_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192135_t0.sdf