CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183604 (98409)

Formula C₂₄H₄₅O₉P

MW 508.59

InChIKey VBHDGFSMWJQFFD-LKHHGCNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 78

Rotat_Bonds 28

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.9

logP 5.4012

PSA 146.24

MR 132.324

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.77497

PM7_Total_Energy_ev -6393.85504

PM7_Electronic_Energy_ev -63385.15257

PM7_Dipole_Debye 2.99127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.084

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 489.65

PM7_COSMO_Volue_cubic_ang 665.73

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 10.084

PM7_Energy_Gap_ev 9.793

PM7_Global_Hardness_ev 4.8965

PM7_Global_Softness_ev 0.20422750944552232

PM7_Chemical_Potential_ev -5.1875

PM7_Electronigativity_ev 5.1875

PM7_Back_Donation_Energy_ev -1.224125

PM7_Electrophilicity_ev 2.7478970948636783

OPENEYE_Name [(2~{R})-2-(5-oxopentanoyloxy)-3-phosphonooxy-propyl] hexadecanoate

SMILES C(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC=O)COP(=O)(O)O

InChI 1/C24H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(26)31-20-22(21-32-34(28,29)30)33-24(27)18-15-16-19-25/h19,22H,2-18,20-21H2,1H3,(H2,28,29,30)/f/h28-29H

InChI_3D 1S/C24H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(26)31-20-22(21-32-34(28,29)30)33-24(27)18-15-16-19-25/h19,22H,2-18,20-21H2,1H3,(H2,28,29,30)/t22-/m1/s1

AuxInfo 1/1/N:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,1,22,23,24,2,3,25,26,27,28,29,30,31,33,32,34/E:(28,29,30)/F:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,1,22,23,24,2,3,25,26,27,29,30,28,31,33,32,34/E:(28,29)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;s22s23;d1;d2;d3;;;;s2s22;s3s24;s23;d28s29s30s33;s1;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;s29;s30;/rC:;-1.7679,-6.3301,0;-2,-3.4641,0;11.2224,-13.8301,0;-.5,-.866,0;-.9019,-6.8301,0;-1.5,-2.5981,0;10.3564,-13.3301,0;-1,-1.7321,0;-.0359,-7.3301,0;9.4904,-12.8301,0;.8301,-7.8301,0;8.6244,-12.3301,0;1.6962,-8.3301,0;7.7583,-11.8301,0;2.5622,-8.8301,0;6.8923,-11.3301,0;3.4282,-9.3301,0;6.0263,-10.8301,0;4.2942,-9.8301,0;5.1603,-10.3301,0;-2.634,-4.8301,0;-4.366,-3.8301,0;-3.5,-4.3301,0;1,0,0;-2.634,-6.8301,0;-1.5,-4.3301,0;-6.9641,-2.3301,0;-6.5981,-3.6962,0;-5.5981,-1.9641,0;-1.7679,-5.3301,0;-3,-3.4641,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;-.25,.433,0;10.9724,-14.2631,0;11.4724,-13.3971,0;11.6554,-14.0801,0;-.933,-.616,0;-.067,-1.116,0;-1.1519,-7.2631,0;-.6519,-6.3971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.6064,-12.8971,0;10.1064,-13.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.2859,-7.7631,0;.2141,-6.8971,0;9.7404,-12.3971,0;9.2404,-13.2631,0;.5801,-8.2631,0;1.0801,-7.3971,0;8.8744,-11.8971,0;8.3744,-12.7631,0;1.4462,-8.7631,0;1.9462,-7.8971,0;8.0083,-11.3971,0;7.5083,-12.2631,0;2.3122,-9.2631,0;2.8122,-8.3971,0;7.1423,-10.8971,0;6.6423,-11.7631,0;3.1782,-9.7631,0;3.6782,-8.8971,0;6.2763,-10.3971,0;5.7763,-11.2631,0;4.0442,-10.2631,0;4.5442,-9.3971,0;5.4103,-9.8971,0;4.9103,-10.7631,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-3.75,-4.7631,0;-7.0981,-3.6962,0;-5.0981,-1.9641,0;

Duplicates ChEBI183604

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183604.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183604.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183604.sdf

Formula	C₂₄H₄₅O₉P
MW	508.59
InChIKey	VBHDGFSMWJQFFD-LKHHGCNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	78
Rotat_Bonds	28
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.9
logP	5.4012
PSA	146.24
MR	132.324
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.77497
PM7_Total_Energy_ev	-6393.85504
PM7_Electronic_Energy_ev	-63385.15257
PM7_Dipole_Debye	2.99127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.084
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	489.65
PM7_COSMO_Volue_cubic_ang	665.73
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	10.084
PM7_Energy_Gap_ev	9.793
PM7_Global_Hardness_ev	4.8965
PM7_Global_Softness_ev	0.20422750944552232
PM7_Chemical_Potential_ev	-5.1875
PM7_Electronigativity_ev	5.1875
PM7_Back_Donation_Energy_ev	-1.224125
PM7_Electrophilicity_ev	2.7478970948636783
OPENEYE_Name	[(2~{R})-2-(5-oxopentanoyloxy)-3-phosphonooxy-propyl] hexadecanoate
SMILES	C(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC=O)COP(=O)(O)O
InChI	1/C24H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(26)31-20-22(21-32-34(28,29)30)33-24(27)18-15-16-19-25/h19,22H,2-18,20-21H2,1H3,(H2,28,29,30)/f/h28-29H
InChI_3D	1S/C24H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(26)31-20-22(21-32-34(28,29)30)33-24(27)18-15-16-19-25/h19,22H,2-18,20-21H2,1H3,(H2,28,29,30)/t22-/m1/s1
AuxInfo	1/1/N:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,1,22,23,24,2,3,25,26,27,28,29,30,31,33,32,34/E:(28,29,30)/F:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,1,22,23,24,2,3,25,26,27,29,30,28,31,33,32,34/E:(28,29)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;s22s23;d1;d2;d3;;;;s2s22;s3s24;s23;d28s29s30s33;s1;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;s29;s30;/rC:;-1.7679,-6.3301,0;-2,-3.4641,0;11.2224,-13.8301,0;-.5,-.866,0;-.9019,-6.8301,0;-1.5,-2.5981,0;10.3564,-13.3301,0;-1,-1.7321,0;-.0359,-7.3301,0;9.4904,-12.8301,0;.8301,-7.8301,0;8.6244,-12.3301,0;1.6962,-8.3301,0;7.7583,-11.8301,0;2.5622,-8.8301,0;6.8923,-11.3301,0;3.4282,-9.3301,0;6.0263,-10.8301,0;4.2942,-9.8301,0;5.1603,-10.3301,0;-2.634,-4.8301,0;-4.366,-3.8301,0;-3.5,-4.3301,0;1,0,0;-2.634,-6.8301,0;-1.5,-4.3301,0;-6.9641,-2.3301,0;-6.5981,-3.6962,0;-5.5981,-1.9641,0;-1.7679,-5.3301,0;-3,-3.4641,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;-.25,.433,0;10.9724,-14.2631,0;11.4724,-13.3971,0;11.6554,-14.0801,0;-.933,-.616,0;-.067,-1.116,0;-1.1519,-7.2631,0;-.6519,-6.3971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.6064,-12.8971,0;10.1064,-13.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.2859,-7.7631,0;.2141,-6.8971,0;9.7404,-12.3971,0;9.2404,-13.2631,0;.5801,-8.2631,0;1.0801,-7.3971,0;8.8744,-11.8971,0;8.3744,-12.7631,0;1.4462,-8.7631,0;1.9462,-7.8971,0;8.0083,-11.3971,0;7.5083,-12.2631,0;2.3122,-9.2631,0;2.8122,-8.3971,0;7.1423,-10.8971,0;6.6423,-11.7631,0;3.1782,-9.7631,0;3.6782,-8.8971,0;6.2763,-10.3971,0;5.7763,-11.2631,0;4.0442,-10.2631,0;4.5442,-9.3971,0;5.4103,-9.8971,0;4.9103,-10.7631,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-3.75,-4.7631,0;-7.0981,-3.6962,0;-5.0981,-1.9641,0;
Duplicates	ChEBI183604
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183604.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183604.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183604.sdf