CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185576_t0 (100192)

Formula C₂₇H₅₂O₂

MW 408.71

InChIKey ZWDFZBUKKXMZLB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 24

Unbranched_Chain 19

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 10.5

logP 9.1367

PSA 34.14

MR 132.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.22642

PM7_Total_Energy_ev -4612.20523

PM7_Electronic_Energy_ev -37550.70544

PM7_Dipole_Debye 0.66573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.319

PM7_LUMO_Energy_ev 0.178

PM7_COSMO_Area_square_ang 579.31

PM7_COSMO_Volue_cubic_ang 612.15

PM7_Electron_Affinity_ev -0.178

PM7_Ionization_Energy_ev 10.319

PM7_Energy_Gap_ev 10.497

PM7_Global_Hardness_ev 5.2485

PM7_Global_Softness_ev 0.1905306277984186

PM7_Chemical_Potential_ev -5.0705

PM7_Electronigativity_ev 5.0705

PM7_Back_Donation_Energy_ev -1.312125

PM7_Electrophilicity_ev 2.4492683862055826

OPENEYE_Name heptacosane-6,8-dione

SMILES C(=O)(CC(=O)CCCCCCCCCCCCCCCCCCC)CCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC

InChI 1/C27H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h3-25H2,1-2H3

InChI_3D 1S/C27H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h3-25H2,1-2H3

AuxInfo 1/0/N:4,3,9,8,13,12,15,17,19,21,23,25,27,26,24,22,20,18,16,14,10,11,6,7,5,1,2,28,29/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;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;s27;s27;/rC:;-1,-1.7321,0;-2.5,4.3301,0;-20,-1.7321,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-2,3.4641,0;-19,-1.7321,0;-1,1.7321,0;-3,-1.7321,0;-1.5,2.5981,0;-18,-1.7321,0;-4,-1.7321,0;-17,-1.7321,0;-5,-1.7321,0;-16,-1.7321,0;-6,-1.7321,0;-15,-1.7321,0;-7,-1.7321,0;-14,-1.7321,0;-8,-1.7321,0;-13,-1.7321,0;-9,-1.7321,0;-12,-1.7321,0;-10,-1.7321,0;-11,-1.7321,0;1,0,0;-.5,-2.5981,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-20,-1.2321,0;-20,-2.2321,0;-20.5,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2,-1.2321,0;-2,-2.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-19,-2.2321,0;-19,-1.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-3,-1.2321,0;-3,-2.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-18,-2.2321,0;-18,-1.2321,0;-4,-1.2321,0;-4,-2.2321,0;-17,-2.2321,0;-17,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-16,-2.2321,0;-16,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-15,-2.2321,0;-15,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-8,-1.2321,0;-8,-2.2321,0;-13,-2.2321,0;-13,-1.2321,0;-9,-1.2321,0;-9,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-10,-1.2321,0;-10,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;

Duplicates ChEBI185576_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185576_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185576_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185576_t0.sdf

Formula	C₂₇H₅₂O₂
MW	408.71
InChIKey	ZWDFZBUKKXMZLB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	24
Unbranched_Chain	19
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	10.5
logP	9.1367
PSA	34.14
MR	132.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.22642
PM7_Total_Energy_ev	-4612.20523
PM7_Electronic_Energy_ev	-37550.70544
PM7_Dipole_Debye	0.66573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.319
PM7_LUMO_Energy_ev	0.178
PM7_COSMO_Area_square_ang	579.31
PM7_COSMO_Volue_cubic_ang	612.15
PM7_Electron_Affinity_ev	-0.178
PM7_Ionization_Energy_ev	10.319
PM7_Energy_Gap_ev	10.497
PM7_Global_Hardness_ev	5.2485
PM7_Global_Softness_ev	0.1905306277984186
PM7_Chemical_Potential_ev	-5.0705
PM7_Electronigativity_ev	5.0705
PM7_Back_Donation_Energy_ev	-1.312125
PM7_Electrophilicity_ev	2.4492683862055826
OPENEYE_Name	heptacosane-6,8-dione
SMILES	C(=O)(CC(=O)CCCCCCCCCCCCCCCCCCC)CCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC
InChI	1/C27H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h3-25H2,1-2H3
InChI_3D	1S/C27H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h3-25H2,1-2H3
AuxInfo	1/0/N:4,3,9,8,13,12,15,17,19,21,23,25,27,26,24,22,20,18,16,14,10,11,6,7,5,1,2,28,29/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;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;s27;s27;/rC:;-1,-1.7321,0;-2.5,4.3301,0;-20,-1.7321,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-2,3.4641,0;-19,-1.7321,0;-1,1.7321,0;-3,-1.7321,0;-1.5,2.5981,0;-18,-1.7321,0;-4,-1.7321,0;-17,-1.7321,0;-5,-1.7321,0;-16,-1.7321,0;-6,-1.7321,0;-15,-1.7321,0;-7,-1.7321,0;-14,-1.7321,0;-8,-1.7321,0;-13,-1.7321,0;-9,-1.7321,0;-12,-1.7321,0;-10,-1.7321,0;-11,-1.7321,0;1,0,0;-.5,-2.5981,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-20,-1.2321,0;-20,-2.2321,0;-20.5,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2,-1.2321,0;-2,-2.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-19,-2.2321,0;-19,-1.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-3,-1.2321,0;-3,-2.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-18,-2.2321,0;-18,-1.2321,0;-4,-1.2321,0;-4,-2.2321,0;-17,-2.2321,0;-17,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-16,-2.2321,0;-16,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-15,-2.2321,0;-15,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-8,-1.2321,0;-8,-2.2321,0;-13,-2.2321,0;-13,-1.2321,0;-9,-1.2321,0;-9,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-10,-1.2321,0;-10,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;
Duplicates	ChEBI185576_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185576_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185576_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185576_t0.sdf