CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185169_t1 (99829)

Formula C₂₆H₄₂O₁₁P

MW 561.58

InChIKey JMZGEDJXUYLAPK-XSXKJCEXNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 83

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 82

Rotat_Bonds 30

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.44

logP 5.0221

PSA 183.54

MR 143.236

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -555.71868

PM7_Total_Energy_ev -7188.2441

PM7_Electronic_Energy_ev -65408.86008

PM7_Dipole_Debye 54.84636

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.285

PM7_LUMO_Energy_ev 5.385

PM7_COSMO_Area_square_ang 573.43

PM7_COSMO_Volue_cubic_ang 718.83

PM7_Electron_Affinity_ev -5.385

PM7_Ionization_Energy_ev -1.285

PM7_Energy_Gap_ev 4.1

PM7_Global_Hardness_ev 2.05

PM7_Global_Softness_ev 0.4878048780487805

PM7_Chemical_Potential_ev 3.335

PM7_Electronigativity_ev -3.335

PM7_Back_Donation_Energy_ev -0.5125

PM7_Electrophilicity_ev 2.712737804878049

OPENEYE_Name (~{E})-7-[(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonatooxy-ethoxy]-4,7-dioxo-hept-5-enoate

SMILES C(CC(=O)[O-])C(=O)C=CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])[O-]

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

InChI 1/C26H45O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(30)35-20-23(21-36-38(32,33)34)37-26(31)19-17-22(27)16-18-24(28)29/h17,19,23H,2-16,18,20-21H2,1H3,(H,28,29)(H2,32,33,34)/p-3/fC26H42O11P/q-3

InChI_3D 1S/C26H45O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(30)35-20-23(21-36-38(32,33)34)37-26(31)19-17-22(27)16-18-24(28)29/h17,19,23H,2-16,18,20-21H2,1H3,(H,28,29)(H2,32,33,34)/b19-17+/t23-/m1/s1

AuxInfo 1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,25,3,26,4,5,6,27,28,32,29,30,31,33,34,35,37,36,38/E:(28,29)(32,33,34)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-O-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;;s3;s5;s6w8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;s24s25;d3;d4;d5;d6;;s4;;;s5s24;s6s26;s25;d31s33s34s37;s1;s1;s2;s2;s7;s7;s7;s8;s9;s9;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;/rC:;1,0,0;-1,0,0;2,0,0;.232,-6.3301,0;-1.5,-2.5981,0;13.2224,-13.8301,0;-1.5,-.866,0;1.0981,-6.8301,0;-1,-1.7321,0;12.3564,-13.3301,0;1.9641,-7.3301,0;11.4904,-12.8301,0;2.8301,-7.8301,0;10.6244,-12.3301,0;3.6961,-8.3301,0;9.7583,-11.8301,0;4.5622,-8.8301,0;8.8923,-11.3301,0;5.4282,-9.3301,0;8.0263,-10.8301,0;6.2942,-9.8301,0;7.1603,-10.3301,0;-.634,-4.8301,0;-2.366,-3.8301,0;-1.5,-4.3301,0;-1.5,.866,0;2.5,-.866,0;-.634,-6.8301,0;-2.5,-2.5981,0;-4.9641,-2.3301,0;2.5,.866,0;-4.5981,-3.6962,0;-3.5981,-1.9641,0;.232,-5.3301,0;-1,-3.4641,0;-3.2321,-3.3301,0;-4.0981,-2.8301,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;12.9724,-14.2631,0;13.4724,-13.3971,0;13.6554,-14.0801,0;-2,-.866,0;.8481,-7.2631,0;1.3481,-6.3971,0;-.5,-1.7321,0;12.6064,-12.8971,0;12.1064,-13.7631,0;1.7141,-7.7631,0;2.2141,-6.8971,0;11.7404,-12.3971,0;11.2404,-13.2631,0;2.5801,-8.2631,0;3.0801,-7.3971,0;10.8744,-11.8971,0;10.3744,-12.7631,0;3.4461,-8.7631,0;3.9461,-7.8971,0;10.0083,-11.3971,0;9.5083,-12.2631,0;4.3122,-9.2631,0;4.8122,-8.3971,0;9.1423,-10.8971,0;8.6423,-11.7631,0;5.1782,-9.7631,0;5.6782,-8.8971,0;8.2763,-10.3971,0;7.7763,-11.2631,0;6.0442,-10.2631,0;6.5442,-9.3971,0;7.4103,-9.8971,0;6.9103,-10.7631,0;-.884,-5.2631,0;-.384,-4.3971,0;-2.116,-3.3971,0;-2.616,-4.2631,0;-1.75,-4.7631,0;

Duplicates ChEBI185169_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185169_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185169_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185169_t1.sdf

Formula	C₂₆H₄₂O₁₁P
MW	561.58
InChIKey	JMZGEDJXUYLAPK-XSXKJCEXNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	83
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	82
Rotat_Bonds	30
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.44
logP	5.0221
PSA	183.54
MR	143.236
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-555.71868
PM7_Total_Energy_ev	-7188.2441
PM7_Electronic_Energy_ev	-65408.86008
PM7_Dipole_Debye	54.84636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.285
PM7_LUMO_Energy_ev	5.385
PM7_COSMO_Area_square_ang	573.43
PM7_COSMO_Volue_cubic_ang	718.83
PM7_Electron_Affinity_ev	-5.385
PM7_Ionization_Energy_ev	-1.285
PM7_Energy_Gap_ev	4.1
PM7_Global_Hardness_ev	2.05
PM7_Global_Softness_ev	0.4878048780487805
PM7_Chemical_Potential_ev	3.335
PM7_Electronigativity_ev	-3.335
PM7_Back_Donation_Energy_ev	-0.5125
PM7_Electrophilicity_ev	2.712737804878049
OPENEYE_Name	(~{E})-7-[(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonatooxy-ethoxy]-4,7-dioxo-hept-5-enoate
SMILES	C(CC(=O)[O-])C(=O)C=CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)/C=C/C(=O)CCC(=O)O)COP(=O)(O)O
InChI	1/C26H45O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(30)35-20-23(21-36-38(32,33)34)37-26(31)19-17-22(27)16-18-24(28)29/h17,19,23H,2-16,18,20-21H2,1H3,(H,28,29)(H2,32,33,34)/p-3/fC26H42O11P/q-3
InChI_3D	1S/C26H45O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(30)35-20-23(21-36-38(32,33)34)37-26(31)19-17-22(27)16-18-24(28)29/h17,19,23H,2-16,18,20-21H2,1H3,(H,28,29)(H2,32,33,34)/b19-17+/t23-/m1/s1
AuxInfo	1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,25,3,26,4,5,6,27,28,32,29,30,31,33,34,35,37,36,38/E:(28,29)(32,33,34)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-O-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;;s3;s5;s6w8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;s24s25;d3;d4;d5;d6;;s4;;;s5s24;s6s26;s25;d31s33s34s37;s1;s1;s2;s2;s7;s7;s7;s8;s9;s9;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;/rC:;1,0,0;-1,0,0;2,0,0;.232,-6.3301,0;-1.5,-2.5981,0;13.2224,-13.8301,0;-1.5,-.866,0;1.0981,-6.8301,0;-1,-1.7321,0;12.3564,-13.3301,0;1.9641,-7.3301,0;11.4904,-12.8301,0;2.8301,-7.8301,0;10.6244,-12.3301,0;3.6961,-8.3301,0;9.7583,-11.8301,0;4.5622,-8.8301,0;8.8923,-11.3301,0;5.4282,-9.3301,0;8.0263,-10.8301,0;6.2942,-9.8301,0;7.1603,-10.3301,0;-.634,-4.8301,0;-2.366,-3.8301,0;-1.5,-4.3301,0;-1.5,.866,0;2.5,-.866,0;-.634,-6.8301,0;-2.5,-2.5981,0;-4.9641,-2.3301,0;2.5,.866,0;-4.5981,-3.6962,0;-3.5981,-1.9641,0;.232,-5.3301,0;-1,-3.4641,0;-3.2321,-3.3301,0;-4.0981,-2.8301,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;12.9724,-14.2631,0;13.4724,-13.3971,0;13.6554,-14.0801,0;-2,-.866,0;.8481,-7.2631,0;1.3481,-6.3971,0;-.5,-1.7321,0;12.6064,-12.8971,0;12.1064,-13.7631,0;1.7141,-7.7631,0;2.2141,-6.8971,0;11.7404,-12.3971,0;11.2404,-13.2631,0;2.5801,-8.2631,0;3.0801,-7.3971,0;10.8744,-11.8971,0;10.3744,-12.7631,0;3.4461,-8.7631,0;3.9461,-7.8971,0;10.0083,-11.3971,0;9.5083,-12.2631,0;4.3122,-9.2631,0;4.8122,-8.3971,0;9.1423,-10.8971,0;8.6423,-11.7631,0;5.1782,-9.7631,0;5.6782,-8.8971,0;8.2763,-10.3971,0;7.7763,-11.2631,0;6.0442,-10.2631,0;6.5442,-9.3971,0;7.4103,-9.8971,0;6.9103,-10.7631,0;-.884,-5.2631,0;-.384,-4.3971,0;-2.116,-3.3971,0;-2.616,-4.2631,0;-1.75,-4.7631,0;
Duplicates	ChEBI185169_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185169_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185169_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185169_t1.sdf