CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179765_s0 (95708)

Formula C₄₃H₇₃O₁₀P

MW 781.02

InChIKey LSMZHQKGKWMNRR-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 42

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 9.58

logP 10.4973

PSA 158.63

MR 222.86

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -540.56352

PM7_Total_Energy_ev -9398.66072

PM7_Electronic_Energy_ev -127981.21445

PM7_Dipole_Debye 5.88368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 687.51

PM7_COSMO_Volue_cubic_ang 1092.53

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 2.5490965118825977

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

SMILES C(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCC=CCCCC)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C43H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,21,23,26,28,40-41,44-45H,3-9,14-15,20,22,24-25,27,29-39H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C43H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,21,23,26,28,40-41,44-45H,3-9,14-15,20,22,24-25,27,29-39H2,1-2H3,(H,48,49)/b12-10-,13-11-,18-16-,19-17-,23-21-,28-26-/t40-,41+/m0/s1

AuxInfo 1/1/N:16,15,28,27,34,30,31,23,22,11,10,7,6,20,19,8,4,12,2,17,1,24,3,18,32,5,35,9,37,21,36,29,33,25,26,38,40,39,41,42,43,13,14,47,48,44,45,46,49,50,52,53,51,54/E:(48,49)/F:16,15,28,27,34,30,31,23,22,11,10,7,6,20,19,8,4,12,2,17,1,24,3,18,32,5,35,9,37,21,36,29,33,25,26,38,40,39,41,42,43,13,14,47,48,44,45,49,46,50,52,53,51,54/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21s25;s23s27;s22;s24;s26;s28s31;s32;s33;s35s36;;;;;s38s40;s39s41;d13;d14;;s38;s42;;s13s39;s14s43;s40;s41;d46s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s47;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;-6.3923,-14.6603,0;-4.6603,-13.6603,0;1.5,-2.5981,0;2,3.4641,0;-7.2583,-14.1603,0;-4.6603,-12.6603,0;3.5,-6.0622,0;2.2679,-8.6603,0;-10.7224,-16.1603,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-5.5263,-14.1603,0;2,-3.4641,0;3,3.4641,0;-8.1244,-14.6603,0;-3.7942,-12.1603,0;3,-5.1962,0;1.4019,-9.1603,0;-9.8564,-15.6603,0;6,3.4641,0;2.5,-4.3301,0;-8.9904,-15.1603,0;4,3.4641,0;-2.9282,-11.6603,0;.5359,-9.6603,0;5,3.4641,0;-2.0622,-11.1603,0;-.3301,-10.1603,0;-1.1962,-10.6603,0;2.0359,-13.2583,0;3.5,-7.7942,0;3.768,-12.2583,0;4.5,-9.5263,0;2.9019,-12.7583,0;4,-8.6603,0;4.5,-6.0622,0;2.2679,-7.6603,0;6,-12.1244,0;1.1699,-13.7583,0;3.4019,-13.6244,0;6.366,-10.7583,0;3,-6.9282,0;3.134,-9.1603,0;4.634,-11.7583,0;5,-10.3923,0;5.5,-11.2583,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;.25,-3.0311,0;1.75,2.1651,0;-6.3923,-15.1603,0;-4.2272,-13.9103,0;1.75,-2.1651,0;1.75,3.8971,0;-7.2583,-13.6603,0;-5.0933,-12.4103,0;-10.4724,-16.5933,0;-10.9724,-15.7272,0;-11.1554,-16.4103,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.5,2.0981,0;.5,3.0981,0;-5.2763,-14.5933,0;-5.7763,-13.7272,0;1.567,-3.7141,0;2.433,-3.2141,0;3,2.9641,0;3,3.9641,0;-7.8744,-15.0933,0;-8.3744,-14.2272,0;-3.5442,-12.5933,0;-4.0442,-11.7272,0;3.433,-4.9462,0;2.567,-5.4462,0;1.1519,-8.7272,0;1.6519,-9.5933,0;-10.1064,-15.2272,0;-9.6064,-16.0933,0;6,3.9641,0;6,2.9641,0;2.067,-4.5801,0;2.933,-4.0801,0;-8.7404,-15.5933,0;-9.2404,-14.7272,0;4,2.9641,0;4,3.9641,0;-2.6782,-12.0933,0;-3.1782,-11.2272,0;.2859,-9.2272,0;.7859,-10.0933,0;5,3.9641,0;5,2.9641,0;-1.8122,-11.5933,0;-2.3122,-10.7272,0;-.5801,-9.7272,0;-.0801,-10.5933,0;-.9462,-11.0933,0;-1.4462,-10.2272,0;1.7859,-12.8253,0;2.2859,-13.6913,0;3.933,-7.5442,0;3.067,-8.0442,0;4.018,-12.6913,0;3.518,-11.8253,0;4.067,-9.7763,0;4.933,-9.2763,0;2.6519,-12.3253,0;4.433,-8.4103,0;.7369,-13.5083,0;3.1519,-14.0574,0;6.799,-11.0083,0;

Duplicates ChEBI179765_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179765_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179765_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179765_s0.sdf

Formula	C₄₃H₇₃O₁₀P
MW	781.02
InChIKey	LSMZHQKGKWMNRR-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	42
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	9.58
logP	10.4973
PSA	158.63
MR	222.86
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-540.56352
PM7_Total_Energy_ev	-9398.66072
PM7_Electronic_Energy_ev	-127981.21445
PM7_Dipole_Debye	5.88368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	687.51
PM7_COSMO_Volue_cubic_ang	1092.53
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	2.5490965118825977
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCC=CCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C43H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,21,23,26,28,40-41,44-45H,3-9,14-15,20,22,24-25,27,29-39H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C43H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,21,23,26,28,40-41,44-45H,3-9,14-15,20,22,24-25,27,29-39H2,1-2H3,(H,48,49)/b12-10-,13-11-,18-16-,19-17-,23-21-,28-26-/t40-,41+/m0/s1
AuxInfo	1/1/N:16,15,28,27,34,30,31,23,22,11,10,7,6,20,19,8,4,12,2,17,1,24,3,18,32,5,35,9,37,21,36,29,33,25,26,38,40,39,41,42,43,13,14,47,48,44,45,46,49,50,52,53,51,54/E:(48,49)/F:16,15,28,27,34,30,31,23,22,11,10,7,6,20,19,8,4,12,2,17,1,24,3,18,32,5,35,9,37,21,36,29,33,25,26,38,40,39,41,42,43,13,14,47,48,44,45,49,46,50,52,53,51,54/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21s25;s23s27;s22;s24;s26;s28s31;s32;s33;s35s36;;;;;s38s40;s39s41;d13;d14;;s38;s42;;s13s39;s14s43;s40;s41;d46s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s47;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;-6.3923,-14.6603,0;-4.6603,-13.6603,0;1.5,-2.5981,0;2,3.4641,0;-7.2583,-14.1603,0;-4.6603,-12.6603,0;3.5,-6.0622,0;2.2679,-8.6603,0;-10.7224,-16.1603,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-5.5263,-14.1603,0;2,-3.4641,0;3,3.4641,0;-8.1244,-14.6603,0;-3.7942,-12.1603,0;3,-5.1962,0;1.4019,-9.1603,0;-9.8564,-15.6603,0;6,3.4641,0;2.5,-4.3301,0;-8.9904,-15.1603,0;4,3.4641,0;-2.9282,-11.6603,0;.5359,-9.6603,0;5,3.4641,0;-2.0622,-11.1603,0;-.3301,-10.1603,0;-1.1962,-10.6603,0;2.0359,-13.2583,0;3.5,-7.7942,0;3.768,-12.2583,0;4.5,-9.5263,0;2.9019,-12.7583,0;4,-8.6603,0;4.5,-6.0622,0;2.2679,-7.6603,0;6,-12.1244,0;1.1699,-13.7583,0;3.4019,-13.6244,0;6.366,-10.7583,0;3,-6.9282,0;3.134,-9.1603,0;4.634,-11.7583,0;5,-10.3923,0;5.5,-11.2583,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;.25,-3.0311,0;1.75,2.1651,0;-6.3923,-15.1603,0;-4.2272,-13.9103,0;1.75,-2.1651,0;1.75,3.8971,0;-7.2583,-13.6603,0;-5.0933,-12.4103,0;-10.4724,-16.5933,0;-10.9724,-15.7272,0;-11.1554,-16.4103,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.5,2.0981,0;.5,3.0981,0;-5.2763,-14.5933,0;-5.7763,-13.7272,0;1.567,-3.7141,0;2.433,-3.2141,0;3,2.9641,0;3,3.9641,0;-7.8744,-15.0933,0;-8.3744,-14.2272,0;-3.5442,-12.5933,0;-4.0442,-11.7272,0;3.433,-4.9462,0;2.567,-5.4462,0;1.1519,-8.7272,0;1.6519,-9.5933,0;-10.1064,-15.2272,0;-9.6064,-16.0933,0;6,3.9641,0;6,2.9641,0;2.067,-4.5801,0;2.933,-4.0801,0;-8.7404,-15.5933,0;-9.2404,-14.7272,0;4,2.9641,0;4,3.9641,0;-2.6782,-12.0933,0;-3.1782,-11.2272,0;.2859,-9.2272,0;.7859,-10.0933,0;5,3.9641,0;5,2.9641,0;-1.8122,-11.5933,0;-2.3122,-10.7272,0;-.5801,-9.7272,0;-.0801,-10.5933,0;-.9462,-11.0933,0;-1.4462,-10.2272,0;1.7859,-12.8253,0;2.2859,-13.6913,0;3.933,-7.5442,0;3.067,-8.0442,0;4.018,-12.6913,0;3.518,-11.8253,0;4.067,-9.7763,0;4.933,-9.2763,0;2.6519,-12.3253,0;4.433,-8.4103,0;.7369,-13.5083,0;3.1519,-14.0574,0;6.799,-11.0083,0;
Duplicates	ChEBI179765_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179765_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179765_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179765_s0.sdf