CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186101_s0_p0 (100661)

Formula C₄₂H₇₅O₉P

MW 755.02

InChIKey OUEPBRCMCNDMQM-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 42

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.8

logP 11.1522

PSA 141.56

MR 218.327

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.09354

PM7_Total_Energy_ev -9007.771

PM7_Electronic_Energy_ev -112901.49645

PM7_Dipole_Debye 4.3019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 734.01

PM7_COSMO_Volue_cubic_ang 1073.15

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 2.690150068407251

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

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

Canonical_SMILES CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C42H75O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,33,35,40-41,43-44H,3-10,12,14-16,18,20,23-25,27,29-32,34,36-39H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C42H75O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,33,35,40-41,43-44H,3-10,12,14-16,18,20,23-25,27,29-32,34,36-39H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,28-26-,35-33-/t40-,41+/m0/s1

AuxInfo 1/1/N:12,13,21,22,26,27,24,29,18,31,8,33,6,35,16,36,4,34,2,14,1,3,32,15,30,5,28,7,25,17,19,23,9,20,10,37,39,38,40,41,42,11,45,46,43,44,47,48,50,51,49,52/E:(46,47)/F:12,13,21,22,26,27,24,29,18,31,8,33,6,35,16,36,4,34,2,14,1,3,32,15,30,5,28,7,25,17,19,23,9,20,10,37,39,38,40,41,42,11,45,46,43,47,44,48,50,51,49,52/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s12;s13;s17s20;s18;s19;s21s24;s22;s25;s27;s28;s29;s30;s31;s32;s33;s34s35;;;;;s37s39;s38s40;d11;;s37;s41;;s10s38;s11s42;s39;s40;d44s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;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;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;s42;s45;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;.9019,-10.2942,0;1.7679,-9.7942,0;2,-6.9282,0;7,3.4641,0;-11.2224,-3.2942,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;.0359,-9.7942,0;1.5,-6.0622,0;6,3.4641,0;-10.3564,-3.7942,0;1,-5.1962,0;4,3.4641,0;-.8301,-9.2942,0;5,3.4641,0;-9.4904,-4.2942,0;-1.6962,-8.7942,0;-8.6244,-4.7942,0;-2.5622,-8.2942,0;-7.7583,-5.2942,0;-3.4282,-7.7942,0;-6.8923,-5.7942,0;-4.2942,-7.2942,0;-6.0263,-6.2942,0;-5.1603,-6.7942,0;4.0981,-2.8301,0;2.634,-8.2942,0;5.0981,-4.5622,0;4.366,-7.2942,0;4.5981,-3.6962,0;3.5,-7.7942,0;1.5,-7.7942,0;6.9641,-5.7942,0;3.5981,-1.9641,0;5.4641,-3.1962,0;6.5981,-7.1603,0;1.7679,-8.7942,0;3,-6.9282,0;5.5981,-5.4282,0;5.232,-6.7942,0;6.0981,-6.2942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;.9019,-10.7942,0;2.201,-10.0442,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-10.9724,-2.8612,0;-11.4724,-3.7272,0;-11.6554,-3.0442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;.2859,-9.3612,0;-.2141,-10.2272,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;-10.6064,-4.2272,0;-10.1064,-3.3612,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;-.5801,-8.8612,0;-1.0801,-9.7272,0;5,3.9641,0;5,2.9641,0;-9.7404,-4.7272,0;-9.2404,-3.8612,0;-1.4462,-8.3612,0;-1.9462,-9.2272,0;-8.8744,-5.2272,0;-8.3744,-4.3612,0;-2.3122,-7.8612,0;-2.8122,-8.7272,0;-8.0083,-5.7272,0;-7.5083,-4.8612,0;-3.1782,-7.3612,0;-3.6782,-8.2272,0;-7.1423,-6.2272,0;-6.6423,-5.3612,0;-4.0442,-6.8612,0;-4.5442,-7.7272,0;-6.2763,-6.7272,0;-5.7763,-5.8612,0;-4.9103,-6.3612,0;-5.4103,-7.2272,0;3.6651,-3.0801,0;4.5311,-2.5801,0;2.884,-8.7272,0;2.384,-7.8612,0;5.5311,-4.3122,0;4.6651,-4.8122,0;4.116,-6.8612,0;4.616,-7.7272,0;4.1651,-3.9462,0;3.75,-8.2272,0;3.0981,-1.9641,0;5.4641,-2.6962,0;7.0981,-7.1603,0;

Duplicates ChEBI186101_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186101_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186101_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186101_s0_p0.sdf

Formula	C₄₂H₇₅O₉P
MW	755.02
InChIKey	OUEPBRCMCNDMQM-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	42
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.8
logP	11.1522
PSA	141.56
MR	218.327
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.09354
PM7_Total_Energy_ev	-9007.771
PM7_Electronic_Energy_ev	-112901.49645
PM7_Dipole_Debye	4.3019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	734.01
PM7_COSMO_Volue_cubic_ang	1073.15
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	2.690150068407251
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C42H75O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,33,35,40-41,43-44H,3-10,12,14-16,18,20,23-25,27,29-32,34,36-39H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C42H75O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,33,35,40-41,43-44H,3-10,12,14-16,18,20,23-25,27,29-32,34,36-39H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,28-26-,35-33-/t40-,41+/m0/s1
AuxInfo	1/1/N:12,13,21,22,26,27,24,29,18,31,8,33,6,35,16,36,4,34,2,14,1,3,32,15,30,5,28,7,25,17,19,23,9,20,10,37,39,38,40,41,42,11,45,46,43,44,47,48,50,51,49,52/E:(46,47)/F:12,13,21,22,26,27,24,29,18,31,8,33,6,35,16,36,4,34,2,14,1,3,32,15,30,5,28,7,25,17,19,23,9,20,10,37,39,38,40,41,42,11,45,46,43,47,44,48,50,51,49,52/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s12;s13;s17s20;s18;s19;s21s24;s22;s25;s27;s28;s29;s30;s31;s32;s33;s34s35;;;;;s37s39;s38s40;d11;;s37;s41;;s10s38;s11s42;s39;s40;d44s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;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;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;s42;s45;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;.9019,-10.2942,0;1.7679,-9.7942,0;2,-6.9282,0;7,3.4641,0;-11.2224,-3.2942,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;.0359,-9.7942,0;1.5,-6.0622,0;6,3.4641,0;-10.3564,-3.7942,0;1,-5.1962,0;4,3.4641,0;-.8301,-9.2942,0;5,3.4641,0;-9.4904,-4.2942,0;-1.6962,-8.7942,0;-8.6244,-4.7942,0;-2.5622,-8.2942,0;-7.7583,-5.2942,0;-3.4282,-7.7942,0;-6.8923,-5.7942,0;-4.2942,-7.2942,0;-6.0263,-6.2942,0;-5.1603,-6.7942,0;4.0981,-2.8301,0;2.634,-8.2942,0;5.0981,-4.5622,0;4.366,-7.2942,0;4.5981,-3.6962,0;3.5,-7.7942,0;1.5,-7.7942,0;6.9641,-5.7942,0;3.5981,-1.9641,0;5.4641,-3.1962,0;6.5981,-7.1603,0;1.7679,-8.7942,0;3,-6.9282,0;5.5981,-5.4282,0;5.232,-6.7942,0;6.0981,-6.2942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;.9019,-10.7942,0;2.201,-10.0442,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-10.9724,-2.8612,0;-11.4724,-3.7272,0;-11.6554,-3.0442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;.2859,-9.3612,0;-.2141,-10.2272,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;-10.6064,-4.2272,0;-10.1064,-3.3612,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;-.5801,-8.8612,0;-1.0801,-9.7272,0;5,3.9641,0;5,2.9641,0;-9.7404,-4.7272,0;-9.2404,-3.8612,0;-1.4462,-8.3612,0;-1.9462,-9.2272,0;-8.8744,-5.2272,0;-8.3744,-4.3612,0;-2.3122,-7.8612,0;-2.8122,-8.7272,0;-8.0083,-5.7272,0;-7.5083,-4.8612,0;-3.1782,-7.3612,0;-3.6782,-8.2272,0;-7.1423,-6.2272,0;-6.6423,-5.3612,0;-4.0442,-6.8612,0;-4.5442,-7.7272,0;-6.2763,-6.7272,0;-5.7763,-5.8612,0;-4.9103,-6.3612,0;-5.4103,-7.2272,0;3.6651,-3.0801,0;4.5311,-2.5801,0;2.884,-8.7272,0;2.384,-7.8612,0;5.5311,-4.3122,0;4.6651,-4.8122,0;4.116,-6.8612,0;4.616,-7.7272,0;4.1651,-3.9462,0;3.75,-8.2272,0;3.0981,-1.9641,0;5.4641,-2.6962,0;7.0981,-7.1603,0;
Duplicates	ChEBI186101_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186101_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186101_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186101_s0_p0.sdf