CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187376_s0 (101806)

Formula C₂₇H₄₉O₁₀P

MW 564.65

InChIKey CBAXRHWCQNAQGB-MJHPXVFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 86

Rotat_Bonds 31

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.19

logP 5.3183

PSA 166.47

MR 147.433

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -566.91381

PM7_Total_Energy_ev -7111.51776

PM7_Electronic_Energy_ev -69576.0852

PM7_Dipole_Debye 4.98575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.247

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 590.55

PM7_COSMO_Volue_cubic_ang 727.3

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 10.247

PM7_Energy_Gap_ev 9.645

PM7_Global_Hardness_ev 4.8225

PM7_Global_Softness_ev 0.20736132711249353

PM7_Chemical_Potential_ev -5.4245

PM7_Electronigativity_ev 5.4245

PM7_Back_Donation_Energy_ev -1.205625

PM7_Electrophilicity_ev 3.050824287195438

OPENEYE_Name [(2~{R})-2-[(~{E},5~{R})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-3-phosphonooxy-propyl] hexadecanoate

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

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

InChI 1/C27H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)35-22-25(23-36-38(32,33)34)37-27(31)20-15-17-24(29)18-16-21-28/h16,18,21,24-25,29H,2-15,17,19-20,22-23H2,1H3,(H2,32,33,34)/f/h32-33H

InChI_3D 1S/C27H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)35-22-25(23-36-38(32,33)34)37-27(31)20-15-17-24(29)18-16-21-28/h16,18,21,24-25,29H,2-15,17,19-20,22-23H2,1H3,(H2,32,33,34)/b18-16+/t24-,25-/m1/s1

AuxInfo 1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,1,23,2,7,8,3,24,25,26,27,4,5,28,32,29,30,31,33,34,35,37,36,38/E:(32,33,34)/F:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,1,23,2,7,8,3,24,25,26,27,4,5,28,32,29,30,33,34,31,35,37,36,38/E:(32,33)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s11;;;s2s23;s24s25;d3;d4;d5;;s26;;;s4s24;s5s27;s25;d31s33s34s37;s1;s2;s3;s6;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;s27;s32;s33;s34;/rC:;-.5,-.866,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-11.2224,-15.5622,0;.9019,-8.5622,0;1.5,-4.3301,0;-10.3564,-15.0622,0;.0359,-9.0622,0;1,-3.4641,0;-9.4904,-14.5622,0;-.8301,-9.5622,0;-8.6244,-14.0622,0;-1.6962,-10.0622,0;-7.7583,-13.5622,0;-2.5622,-10.5622,0;-6.8923,-13.0622,0;-3.4282,-11.0622,0;-6.0263,-12.5622,0;-4.2942,-11.5622,0;-5.1603,-12.0622,0;.5,-2.5981,0;2.634,-6.5622,0;4.366,-5.5622,0;0,-1.7321,0;3.5,-6.0622,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;6.9641,-4.0622,0;-.866,-2.2321,0;6.5981,-5.4282,0;5.5981,-3.6962,0;1.7679,-7.0622,0;3,-5.1962,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-10.9724,-15.9952,0;-11.4724,-15.1292,0;-11.6554,-15.8122,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-10.6064,-14.6292,0;-10.1064,-15.4952,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-9.7404,-14.1292,0;-9.2404,-14.9952,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-8.8744,-13.6292,0;-8.3744,-14.4952,0;-1.4462,-10.4952,0;-1.9462,-9.6292,0;-8.0083,-13.1292,0;-7.5083,-13.9952,0;-2.3122,-10.9952,0;-2.8122,-10.1292,0;-7.1423,-12.6292,0;-6.6423,-13.4952,0;-3.1782,-11.4952,0;-3.6782,-10.6292,0;-6.2763,-12.1292,0;-5.7763,-12.9952,0;-4.0442,-11.9952,0;-4.5442,-11.1292,0;-5.4103,-11.6292,0;-4.9103,-12.4952,0;.067,-2.8481,0;.933,-2.3481,0;2.884,-6.9952,0;2.384,-6.1292,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;3.75,-6.4952,0;-1.299,-1.9821,0;7.0981,-5.4282,0;5.0981,-3.6962,0;

Duplicates ChEBI187376_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187376_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187376_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187376_s0.sdf

Formula	C₂₇H₄₉O₁₀P
MW	564.65
InChIKey	CBAXRHWCQNAQGB-MJHPXVFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	86
Rotat_Bonds	31
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.19
logP	5.3183
PSA	166.47
MR	147.433
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-566.91381
PM7_Total_Energy_ev	-7111.51776
PM7_Electronic_Energy_ev	-69576.0852
PM7_Dipole_Debye	4.98575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.247
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	590.55
PM7_COSMO_Volue_cubic_ang	727.3
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	10.247
PM7_Energy_Gap_ev	9.645
PM7_Global_Hardness_ev	4.8225
PM7_Global_Softness_ev	0.20736132711249353
PM7_Chemical_Potential_ev	-5.4245
PM7_Electronigativity_ev	5.4245
PM7_Back_Donation_Energy_ev	-1.205625
PM7_Electrophilicity_ev	3.050824287195438
OPENEYE_Name	[(2~{R})-2-[(~{E},5~{R})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-3-phosphonooxy-propyl] hexadecanoate
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C=O)O)COP(=O)(O)O
InChI	1/C27H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)35-22-25(23-36-38(32,33)34)37-27(31)20-15-17-24(29)18-16-21-28/h16,18,21,24-25,29H,2-15,17,19-20,22-23H2,1H3,(H2,32,33,34)/f/h32-33H
InChI_3D	1S/C27H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)35-22-25(23-36-38(32,33)34)37-27(31)20-15-17-24(29)18-16-21-28/h16,18,21,24-25,29H,2-15,17,19-20,22-23H2,1H3,(H2,32,33,34)/b18-16+/t24-,25-/m1/s1
AuxInfo	1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,1,23,2,7,8,3,24,25,26,27,4,5,28,32,29,30,31,33,34,35,37,36,38/E:(32,33,34)/F:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,1,23,2,7,8,3,24,25,26,27,4,5,28,32,29,30,33,34,31,35,37,36,38/E:(32,33)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s11;;;s2s23;s24s25;d3;d4;d5;;s26;;;s4s24;s5s27;s25;d31s33s34s37;s1;s2;s3;s6;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;s27;s32;s33;s34;/rC:;-.5,-.866,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-11.2224,-15.5622,0;.9019,-8.5622,0;1.5,-4.3301,0;-10.3564,-15.0622,0;.0359,-9.0622,0;1,-3.4641,0;-9.4904,-14.5622,0;-.8301,-9.5622,0;-8.6244,-14.0622,0;-1.6962,-10.0622,0;-7.7583,-13.5622,0;-2.5622,-10.5622,0;-6.8923,-13.0622,0;-3.4282,-11.0622,0;-6.0263,-12.5622,0;-4.2942,-11.5622,0;-5.1603,-12.0622,0;.5,-2.5981,0;2.634,-6.5622,0;4.366,-5.5622,0;0,-1.7321,0;3.5,-6.0622,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;6.9641,-4.0622,0;-.866,-2.2321,0;6.5981,-5.4282,0;5.5981,-3.6962,0;1.7679,-7.0622,0;3,-5.1962,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-10.9724,-15.9952,0;-11.4724,-15.1292,0;-11.6554,-15.8122,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-10.6064,-14.6292,0;-10.1064,-15.4952,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-9.7404,-14.1292,0;-9.2404,-14.9952,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-8.8744,-13.6292,0;-8.3744,-14.4952,0;-1.4462,-10.4952,0;-1.9462,-9.6292,0;-8.0083,-13.1292,0;-7.5083,-13.9952,0;-2.3122,-10.9952,0;-2.8122,-10.1292,0;-7.1423,-12.6292,0;-6.6423,-13.4952,0;-3.1782,-11.4952,0;-3.6782,-10.6292,0;-6.2763,-12.1292,0;-5.7763,-12.9952,0;-4.0442,-11.9952,0;-4.5442,-11.1292,0;-5.4103,-11.6292,0;-4.9103,-12.4952,0;.067,-2.8481,0;.933,-2.3481,0;2.884,-6.9952,0;2.384,-6.1292,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;3.75,-6.4952,0;-1.299,-1.9821,0;7.0981,-5.4282,0;5.0981,-3.6962,0;
Duplicates	ChEBI187376_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187376_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187376_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187376_s0.sdf