CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180726 (96513)

Formula C₂₉H₅₆O₅

MW 484.76

InChIKey LXZPDGPEMPLRJJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 89

Rotat_Bonds 29

Unbranched_Chain 17

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 10.03

logP 8.0557

PSA 72.83

MR 145.249

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.56928

PM7_Total_Energy_ev -5798.01315

PM7_Electronic_Energy_ev -57327.97755

PM7_Dipole_Debye 4.91537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.614

PM7_LUMO_Energy_ev 0.898

PM7_COSMO_Area_square_ang 570.39

PM7_COSMO_Volue_cubic_ang 705.93

PM7_Electron_Affinity_ev -0.898

PM7_Ionization_Energy_ev 10.614

PM7_Energy_Gap_ev 11.512

PM7_Global_Hardness_ev 5.756

PM7_Global_Softness_ev 0.17373175816539263

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -1.439

PM7_Electrophilicity_ev 2.0500489923558027

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

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

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

InChI 1/C29H56O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-8-6-4-2/h27,30H,3-26H2,1-2H3

InChI_3D 1S/C29H56O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-8-6-4-2/h27,30H,3-26H2,1-2H3/t27-/m0/s1

AuxInfo 1/0/N:4,3,8,7,12,11,16,15,18,20,22,24,26,25,23,21,19,17,13,14,9,10,5,6,27,28,29,1,2,32,30,31,33,34/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;;;s27s28;d1;d2;s27;s1s28;s2s29;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;s28;s28;s29;s32;/rC:;2.2321,2.5981,0;-5.6962,2.134,0;16.9545,-5.9019,0;-.5,-.866,0;3.0981,2.0981,0;-4.8301,1.634,0;16.0885,-5.4019,0;-1.366,-.366,0;3.9641,1.5981,0;-3.9641,1.134,0;15.2224,-4.9019,0;-2.2321,.134,0;4.8301,1.0981,0;-3.0981,.634,0;14.3564,-4.4019,0;5.6962,.5981,0;13.4904,-3.9019,0;6.5622,.0981,0;12.6244,-3.4019,0;7.4282,-.4019,0;11.7583,-2.9019,0;8.2942,-.9019,0;10.8923,-2.4019,0;9.1603,-1.4019,0;10.0263,-1.9019,0;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;17.2045,-5.4689,0;16.7045,-6.3349,0;17.3875,-6.1519,0;-.75,-1.299,0;-.067,-1.116,0;2.8481,1.6651,0;3.3481,2.5311,0;-4.5801,2.067,0;-5.0801,1.201,0;15.8385,-5.8349,0;16.3385,-4.9689,0;-1.616,-.799,0;-1.116,.067,0;3.7141,1.1651,0;4.2141,2.0311,0;-3.7141,1.567,0;-4.2141,.701,0;14.9724,-5.3349,0;15.4724,-4.4689,0;-2.4821,-.299,0;-1.9821,.567,0;4.5801,.6651,0;5.0801,1.5311,0;-2.8481,1.067,0;-3.3481,.201,0;14.1064,-4.8349,0;14.6064,-3.9689,0;5.4462,.1651,0;5.9462,1.0311,0;13.2404,-4.3349,0;13.7404,-3.4689,0;6.3122,-.3349,0;6.8122,.5311,0;12.3744,-3.8349,0;12.8744,-2.9689,0;7.6782,.0311,0;7.1782,-.8349,0;11.5083,-3.3349,0;12.0083,-2.4689,0;8.5442,-.4689,0;8.0442,-1.3349,0;10.6423,-2.8349,0;11.1423,-1.9689,0;9.4103,-.9689,0;8.9103,-1.8349,0;9.7763,-2.3349,0;10.2763,-1.4689,0;.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 ChEBI180726

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180726.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180726.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180726.sdf

Formula	C₂₉H₅₆O₅
MW	484.76
InChIKey	LXZPDGPEMPLRJJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	89
Rotat_Bonds	29
Unbranched_Chain	17
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	10.03
logP	8.0557
PSA	72.83
MR	145.249
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.56928
PM7_Total_Energy_ev	-5798.01315
PM7_Electronic_Energy_ev	-57327.97755
PM7_Dipole_Debye	4.91537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.614
PM7_LUMO_Energy_ev	0.898
PM7_COSMO_Area_square_ang	570.39
PM7_COSMO_Volue_cubic_ang	705.93
PM7_Electron_Affinity_ev	-0.898
PM7_Ionization_Energy_ev	10.614
PM7_Energy_Gap_ev	11.512
PM7_Global_Hardness_ev	5.756
PM7_Global_Softness_ev	0.17373175816539263
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-1.439
PM7_Electrophilicity_ev	2.0500489923558027
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-octanoyloxy-ethyl] octadecanoate
SMILES	C(=O)(CCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO
InChI	1/C29H56O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-8-6-4-2/h27,30H,3-26H2,1-2H3
InChI_3D	1S/C29H56O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-8-6-4-2/h27,30H,3-26H2,1-2H3/t27-/m0/s1
AuxInfo	1/0/N:4,3,8,7,12,11,16,15,18,20,22,24,26,25,23,21,19,17,13,14,9,10,5,6,27,28,29,1,2,32,30,31,33,34/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;;;s27s28;d1;d2;s27;s1s28;s2s29;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;s28;s28;s29;s32;/rC:;2.2321,2.5981,0;-5.6962,2.134,0;16.9545,-5.9019,0;-.5,-.866,0;3.0981,2.0981,0;-4.8301,1.634,0;16.0885,-5.4019,0;-1.366,-.366,0;3.9641,1.5981,0;-3.9641,1.134,0;15.2224,-4.9019,0;-2.2321,.134,0;4.8301,1.0981,0;-3.0981,.634,0;14.3564,-4.4019,0;5.6962,.5981,0;13.4904,-3.9019,0;6.5622,.0981,0;12.6244,-3.4019,0;7.4282,-.4019,0;11.7583,-2.9019,0;8.2942,-.9019,0;10.8923,-2.4019,0;9.1603,-1.4019,0;10.0263,-1.9019,0;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;17.2045,-5.4689,0;16.7045,-6.3349,0;17.3875,-6.1519,0;-.75,-1.299,0;-.067,-1.116,0;2.8481,1.6651,0;3.3481,2.5311,0;-4.5801,2.067,0;-5.0801,1.201,0;15.8385,-5.8349,0;16.3385,-4.9689,0;-1.616,-.799,0;-1.116,.067,0;3.7141,1.1651,0;4.2141,2.0311,0;-3.7141,1.567,0;-4.2141,.701,0;14.9724,-5.3349,0;15.4724,-4.4689,0;-2.4821,-.299,0;-1.9821,.567,0;4.5801,.6651,0;5.0801,1.5311,0;-2.8481,1.067,0;-3.3481,.201,0;14.1064,-4.8349,0;14.6064,-3.9689,0;5.4462,.1651,0;5.9462,1.0311,0;13.2404,-4.3349,0;13.7404,-3.4689,0;6.3122,-.3349,0;6.8122,.5311,0;12.3744,-3.8349,0;12.8744,-2.9689,0;7.6782,.0311,0;7.1782,-.8349,0;11.5083,-3.3349,0;12.0083,-2.4689,0;8.5442,-.4689,0;8.0442,-1.3349,0;10.6423,-2.8349,0;11.1423,-1.9689,0;9.4103,-.9689,0;8.9103,-1.8349,0;9.7763,-2.3349,0;10.2763,-1.4689,0;.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	ChEBI180726
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180726.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180726.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180726.sdf