CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180860 (96639)

Formula C₂₄H₄₆O₅

MW 414.62

InChIKey PPOHFHWYIBFTFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 24

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.56

logP 6.1052

PSA 72.83

MR 121.214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.08915

PM7_Total_Energy_ev -5048.20842

PM7_Electronic_Energy_ev -46672.81815

PM7_Dipole_Debye 4.65406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.612

PM7_LUMO_Energy_ev 0.878

PM7_COSMO_Area_square_ang 484.33

PM7_COSMO_Volue_cubic_ang 600.44

PM7_Electron_Affinity_ev -0.878

PM7_Ionization_Energy_ev 10.612

PM7_Energy_Gap_ev 11.49

PM7_Global_Hardness_ev 5.745

PM7_Global_Softness_ev 0.17406440382941687

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -1.43625

PM7_Electrophilicity_ev 2.061591731940818

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-octanoyloxy-ethyl] tridecanoate

SMILES C(=O)(CCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO

InChI 1/C24H46O5/c1-3-5-7-9-10-11-12-13-15-17-19-24(27)29-22(20-25)21-28-23(26)18-16-14-8-6-4-2/h22,25H,3-21H2,1-2H3

InChI_3D 1S/C24H46O5/c1-3-5-7-9-10-11-12-13-15-17-19-24(27)29-22(20-25)21-28-23(26)18-16-14-8-6-4-2/h22,25H,3-21H2,1-2H3/t22-/m0/s1

AuxInfo 1/0/N:4,3,8,7,12,11,16,15,18,20,21,19,17,13,14,9,10,5,6,22,23,24,1,2,27,25,26,28,29/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18;s19s20;;;s22s23;d1;d2;s22;s1s23;s2s24;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;s27;/rC:;2.2321,2.5981,0;-5.6962,2.134,0;12.6244,-3.4019,0;-.5,-.866,0;3.0981,2.0981,0;-4.8301,1.634,0;11.7583,-2.9019,0;-1.366,-.366,0;3.9641,1.5981,0;-3.9641,1.134,0;10.8923,-2.4019,0;-2.2321,.134,0;4.8301,1.0981,0;-3.0981,.634,0;10.0263,-1.9019,0;5.6962,.5981,0;9.1603,-1.4019,0;6.5622,.0981,0;8.2942,-.9019,0;7.4282,-.4019,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;12.8744,-2.9689,0;12.3744,-3.8349,0;13.0574,-3.6519,0;-.75,-1.299,0;-.067,-1.116,0;3.3481,2.5311,0;2.8481,1.6651,0;-4.5801,2.067,0;-5.0801,1.201,0;11.5083,-3.3349,0;12.0083,-2.4689,0;-1.616,-.799,0;-1.116,.067,0;4.2141,2.0311,0;3.7141,1.1651,0;-3.7141,1.567,0;-4.2141,.701,0;10.6423,-2.8349,0;11.1423,-1.9689,0;-2.4821,-.299,0;-1.9821,.567,0;5.0801,1.5311,0;4.5801,.6651,0;-2.8481,1.067,0;-3.3481,.201,0;9.7763,-2.3349,0;10.2763,-1.4689,0;5.9462,1.0311,0;5.4462,.1651,0;8.9103,-1.8349,0;9.4103,-.9689,0;6.8122,.5311,0;6.3122,-.3349,0;8.0442,-1.3349,0;8.5442,-.4689,0;7.6782,.0311,0;7.1782,-.8349,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;

Duplicates ChEBI180860

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180860.sdf

Formula	C₂₄H₄₆O₅
MW	414.62
InChIKey	PPOHFHWYIBFTFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	24
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.56
logP	6.1052
PSA	72.83
MR	121.214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.08915
PM7_Total_Energy_ev	-5048.20842
PM7_Electronic_Energy_ev	-46672.81815
PM7_Dipole_Debye	4.65406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.612
PM7_LUMO_Energy_ev	0.878
PM7_COSMO_Area_square_ang	484.33
PM7_COSMO_Volue_cubic_ang	600.44
PM7_Electron_Affinity_ev	-0.878
PM7_Ionization_Energy_ev	10.612
PM7_Energy_Gap_ev	11.49
PM7_Global_Hardness_ev	5.745
PM7_Global_Softness_ev	0.17406440382941687
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-1.43625
PM7_Electrophilicity_ev	2.061591731940818
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-octanoyloxy-ethyl] tridecanoate
SMILES	C(=O)(CCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO
InChI	1/C24H46O5/c1-3-5-7-9-10-11-12-13-15-17-19-24(27)29-22(20-25)21-28-23(26)18-16-14-8-6-4-2/h22,25H,3-21H2,1-2H3
InChI_3D	1S/C24H46O5/c1-3-5-7-9-10-11-12-13-15-17-19-24(27)29-22(20-25)21-28-23(26)18-16-14-8-6-4-2/h22,25H,3-21H2,1-2H3/t22-/m0/s1
AuxInfo	1/0/N:4,3,8,7,12,11,16,15,18,20,21,19,17,13,14,9,10,5,6,22,23,24,1,2,27,25,26,28,29/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18;s19s20;;;s22s23;d1;d2;s22;s1s23;s2s24;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;s27;/rC:;2.2321,2.5981,0;-5.6962,2.134,0;12.6244,-3.4019,0;-.5,-.866,0;3.0981,2.0981,0;-4.8301,1.634,0;11.7583,-2.9019,0;-1.366,-.366,0;3.9641,1.5981,0;-3.9641,1.134,0;10.8923,-2.4019,0;-2.2321,.134,0;4.8301,1.0981,0;-3.0981,.634,0;10.0263,-1.9019,0;5.6962,.5981,0;9.1603,-1.4019,0;6.5622,.0981,0;8.2942,-.9019,0;7.4282,-.4019,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;12.8744,-2.9689,0;12.3744,-3.8349,0;13.0574,-3.6519,0;-.75,-1.299,0;-.067,-1.116,0;3.3481,2.5311,0;2.8481,1.6651,0;-4.5801,2.067,0;-5.0801,1.201,0;11.5083,-3.3349,0;12.0083,-2.4689,0;-1.616,-.799,0;-1.116,.067,0;4.2141,2.0311,0;3.7141,1.1651,0;-3.7141,1.567,0;-4.2141,.701,0;10.6423,-2.8349,0;11.1423,-1.9689,0;-2.4821,-.299,0;-1.9821,.567,0;5.0801,1.5311,0;4.5801,.6651,0;-2.8481,1.067,0;-3.3481,.201,0;9.7763,-2.3349,0;10.2763,-1.4689,0;5.9462,1.0311,0;5.4462,.1651,0;8.9103,-1.8349,0;9.4103,-.9689,0;6.8122,.5311,0;6.3122,-.3349,0;8.0442,-1.3349,0;8.5442,-.4689,0;7.6782,.0311,0;7.1782,-.8349,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;
Duplicates	ChEBI180860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180860.sdf