CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185638 (100243)

Formula C₂₄H₄₇O₈P

MW 494.6

InChIKey REQRISOJSILKKG-VEORKLDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 27

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 7.21

logP 6.2222

PSA 129.17

MR 132.124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -512.90818

PM7_Total_Energy_ev -6126.32589

PM7_Electronic_Energy_ev -56672.88692

PM7_Dipole_Debye 4.50492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.256

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 537.95

PM7_COSMO_Volue_cubic_ang 662.63

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 10.256

PM7_Energy_Gap_ev 9.879

PM7_Global_Hardness_ev 4.9395

PM7_Global_Softness_ev 0.20244964065188784

PM7_Chemical_Potential_ev -5.3165

PM7_Electronigativity_ev 5.3165

PM7_Back_Donation_Energy_ev -1.234875

PM7_Electrophilicity_ev 2.861136982488106

OPENEYE_Name [(1~{R})-1-(octanoyloxymethyl)-2-phosphonooxy-ethyl] tridecanoate

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

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

InChI 1/C24H47O8P/c1-3-5-7-9-10-11-12-13-15-17-19-24(26)32-22(21-31-33(27,28)29)20-30-23(25)18-16-14-8-6-4-2/h22H,3-21H2,1-2H3,(H2,27,28,29)/f/h27-28H

InChI_3D 1S/C24H47O8P/c1-3-5-7-9-10-11-12-13-15-17-19-24(26)32-22(21-31-33(27,28)29)20-30-23(25)18-16-14-8-6-4-2/h22H,3-21H2,1-2H3,(H2,27,28,29)/t22-/m1/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,18,20,21,19,17,13,14,9,10,5,6,22,23,24,1,2,25,26,27,28,29,30,32,31,33/E:(27,28,29)/F:4,3,8,7,12,11,16,15,18,20,21,19,17,13,14,9,10,5,6,22,23,24,1,2,25,26,28,29,27,30,32,31,33/E:(27,28)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18;s19s20;;;s22s23;d1;d2;;;;s1s22;s2s24;s23;d27s28s29s32;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;s28;s29;/rC:;-1.2321,2.5981,0;-5.6962,2.134,0;-11.6244,8.5981,0;-.5,-.866,0;-2.0981,3.0981,0;-4.8301,1.634,0;-10.7583,8.0981,0;-1.366,-.366,0;-2.9641,3.5981,0;-3.9641,1.134,0;-9.8923,7.5981,0;-2.2321,.134,0;-3.8301,4.0981,0;-3.0981,.634,0;-9.0263,7.0981,0;-4.6962,4.5981,0;-8.1603,6.5981,0;-5.5622,5.0981,0;-7.2942,6.0981,0;-6.4282,5.5981,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;-.366,3.0981,0;1.5,4.3301,0;2,5.1962,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-11.8744,8.1651,0;-11.3744,9.0311,0;-12.0574,8.8481,0;-.75,-1.299,0;-.067,-1.116,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.5801,2.067,0;-5.0801,1.201,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-1.616,-.799,0;-1.116,.067,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-3.7141,1.567,0;-4.2141,.701,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-2.4821,-.299,0;-1.9821,.567,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-2.8481,1.067,0;-3.3481,.201,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-6.6782,5.1651,0;-6.1782,6.0311,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;3.299,4.9462,0;.701,5.4462,0;

Duplicates ChEBI185638

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185638.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185638.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185638.sdf

Formula	C₂₄H₄₇O₈P
MW	494.6
InChIKey	REQRISOJSILKKG-VEORKLDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	27
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	7.21
logP	6.2222
PSA	129.17
MR	132.124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-512.90818
PM7_Total_Energy_ev	-6126.32589
PM7_Electronic_Energy_ev	-56672.88692
PM7_Dipole_Debye	4.50492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.256
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	537.95
PM7_COSMO_Volue_cubic_ang	662.63
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	10.256
PM7_Energy_Gap_ev	9.879
PM7_Global_Hardness_ev	4.9395
PM7_Global_Softness_ev	0.20244964065188784
PM7_Chemical_Potential_ev	-5.3165
PM7_Electronigativity_ev	5.3165
PM7_Back_Donation_Energy_ev	-1.234875
PM7_Electrophilicity_ev	2.861136982488106
OPENEYE_Name	[(1~{R})-1-(octanoyloxymethyl)-2-phosphonooxy-ethyl] tridecanoate
SMILES	C(=O)(CCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC
InChI	1/C24H47O8P/c1-3-5-7-9-10-11-12-13-15-17-19-24(26)32-22(21-31-33(27,28)29)20-30-23(25)18-16-14-8-6-4-2/h22H,3-21H2,1-2H3,(H2,27,28,29)/f/h27-28H
InChI_3D	1S/C24H47O8P/c1-3-5-7-9-10-11-12-13-15-17-19-24(26)32-22(21-31-33(27,28)29)20-30-23(25)18-16-14-8-6-4-2/h22H,3-21H2,1-2H3,(H2,27,28,29)/t22-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,18,20,21,19,17,13,14,9,10,5,6,22,23,24,1,2,25,26,27,28,29,30,32,31,33/E:(27,28,29)/F:4,3,8,7,12,11,16,15,18,20,21,19,17,13,14,9,10,5,6,22,23,24,1,2,25,26,28,29,27,30,32,31,33/E:(27,28)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18;s19s20;;;s22s23;d1;d2;;;;s1s22;s2s24;s23;d27s28s29s32;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;s28;s29;/rC:;-1.2321,2.5981,0;-5.6962,2.134,0;-11.6244,8.5981,0;-.5,-.866,0;-2.0981,3.0981,0;-4.8301,1.634,0;-10.7583,8.0981,0;-1.366,-.366,0;-2.9641,3.5981,0;-3.9641,1.134,0;-9.8923,7.5981,0;-2.2321,.134,0;-3.8301,4.0981,0;-3.0981,.634,0;-9.0263,7.0981,0;-4.6962,4.5981,0;-8.1603,6.5981,0;-5.5622,5.0981,0;-7.2942,6.0981,0;-6.4282,5.5981,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;-.366,3.0981,0;1.5,4.3301,0;2,5.1962,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-11.8744,8.1651,0;-11.3744,9.0311,0;-12.0574,8.8481,0;-.75,-1.299,0;-.067,-1.116,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.5801,2.067,0;-5.0801,1.201,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-1.616,-.799,0;-1.116,.067,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-3.7141,1.567,0;-4.2141,.701,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-2.4821,-.299,0;-1.9821,.567,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-2.8481,1.067,0;-3.3481,.201,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-6.6782,5.1651,0;-6.1782,6.0311,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;3.299,4.9462,0;.701,5.4462,0;
Duplicates	ChEBI185638
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185638.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185638.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185638.sdf