CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187294_s0 (101727)

Formula C₄₀H₆₉O₁₀P

MW 740.95

InChIKey WQFRRTZYMJAZSQ-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 40

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 8.76

logP 9.551

PSA 158.63

MR 208.913

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -548.0457

PM7_Total_Energy_ev -8976.55663

PM7_Electronic_Energy_ev -117711.09724

PM7_Dipole_Debye 7.13529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.716

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 656.85

PM7_COSMO_Volue_cubic_ang 1029.49

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 9.716

PM7_Energy_Gap_ev 9.365

PM7_Global_Hardness_ev 4.6825

PM7_Global_Softness_ev 0.21356113187399894

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -1.170625

PM7_Electrophilicity_ev 2.705405472504004

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

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

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

InChI 1/C40H69O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,24,26,37-38,41-42H,3-9,14-15,18,21-23,25,27-36H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C40H69O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,24,26,37-38,41-42H,3-9,14-15,18,21-23,25,27-36H2,1-2H3,(H,45,46)/b12-10-,13-11-,17-16-,20-19-,26-24-/t37-,38+/m0/s1

AuxInfo 1/1/N:14,13,25,24,31,28,27,20,19,9,8,10,6,21,17,4,2,15,1,3,29,16,32,5,34,7,33,18,30,26,22,23,35,37,36,38,39,40,11,12,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:14,13,25,24,31,28,27,20,19,9,8,10,6,21,17,4,2,15,1,3,29,16,32,5,34,7,33,18,30,26,22,23,35,37,36,38,39,40,11,12,44,45,41,42,46,43,47,49,50,48,51/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18s23;s19;s20s24;s21;s22;s25s27;s29;s30;s32s33;;;;;s35s37;s36s38;d11;d12;;s35;s39;;s11s36;s12s40;s37;s38;d43s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s40;s44;s45;s46;/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;-6.0263,-13.2942,0;-5.1603,-13.7942,0;1.7679,-9.7942,0;2,-6.9282,0;-9.4904,-15.2942,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;-6.8923,-13.7942,0;-4.2942,-13.2942,0;.9019,-10.2942,0;1.5,-6.0622,0;-8.6244,-14.7942,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;-7.7583,-14.2942,0;-3.4282,-12.7942,0;.0359,-10.7942,0;5,3.4641,0;-2.5622,-12.2942,0;-.8301,-11.2942,0;-1.6962,-11.7942,0;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;2.634,-10.2942,0;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;-6.0263,-12.7942,0;-5.1603,-14.2942,0;-9.2404,-15.7272,0;-9.7404,-14.8612,0;-9.9234,-15.5442,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.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;-6.6423,-14.2272,0;-7.1423,-13.3612,0;-4.5442,-12.8612,0;-4.0442,-13.7272,0;1.1519,-10.7272,0;.6519,-9.8612,0;1.067,-6.3122,0;1.933,-5.8122,0;-8.8744,-14.3612,0;-8.3744,-15.2272,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;-7.5083,-14.7272,0;-8.0083,-13.8612,0;-3.6782,-12.3612,0;-3.1782,-13.2272,0;.2859,-11.2272,0;-.2141,-10.3612,0;5,3.9641,0;5,2.9641,0;-2.8122,-11.8612,0;-2.3122,-12.7272,0;-.5801,-11.7272,0;-1.0801,-10.8612,0;-1.9462,-11.3612,0;-1.4462,-12.2272,0;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 ChEBI187294_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187294_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187294_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187294_s0.sdf

Formula	C₄₀H₆₉O₁₀P
MW	740.95
InChIKey	WQFRRTZYMJAZSQ-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	40
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	8.76
logP	9.551
PSA	158.63
MR	208.913
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-548.0457
PM7_Total_Energy_ev	-8976.55663
PM7_Electronic_Energy_ev	-117711.09724
PM7_Dipole_Debye	7.13529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.716
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	656.85
PM7_COSMO_Volue_cubic_ang	1029.49
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	9.716
PM7_Energy_Gap_ev	9.365
PM7_Global_Hardness_ev	4.6825
PM7_Global_Softness_ev	0.21356113187399894
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-1.170625
PM7_Electrophilicity_ev	2.705405472504004
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(CO)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCC/C=CCCCC
InChI	1/C40H69O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,24,26,37-38,41-42H,3-9,14-15,18,21-23,25,27-36H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C40H69O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,24,26,37-38,41-42H,3-9,14-15,18,21-23,25,27-36H2,1-2H3,(H,45,46)/b12-10-,13-11-,17-16-,20-19-,26-24-/t37-,38+/m0/s1
AuxInfo	1/1/N:14,13,25,24,31,28,27,20,19,9,8,10,6,21,17,4,2,15,1,3,29,16,32,5,34,7,33,18,30,26,22,23,35,37,36,38,39,40,11,12,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:14,13,25,24,31,28,27,20,19,9,8,10,6,21,17,4,2,15,1,3,29,16,32,5,34,7,33,18,30,26,22,23,35,37,36,38,39,40,11,12,44,45,41,42,46,43,47,49,50,48,51/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18s23;s19;s20s24;s21;s22;s25s27;s29;s30;s32s33;;;;;s35s37;s36s38;d11;d12;;s35;s39;;s11s36;s12s40;s37;s38;d43s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s40;s44;s45;s46;/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;-6.0263,-13.2942,0;-5.1603,-13.7942,0;1.7679,-9.7942,0;2,-6.9282,0;-9.4904,-15.2942,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;-6.8923,-13.7942,0;-4.2942,-13.2942,0;.9019,-10.2942,0;1.5,-6.0622,0;-8.6244,-14.7942,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;-7.7583,-14.2942,0;-3.4282,-12.7942,0;.0359,-10.7942,0;5,3.4641,0;-2.5622,-12.2942,0;-.8301,-11.2942,0;-1.6962,-11.7942,0;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;2.634,-10.2942,0;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;-6.0263,-12.7942,0;-5.1603,-14.2942,0;-9.2404,-15.7272,0;-9.7404,-14.8612,0;-9.9234,-15.5442,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.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;-6.6423,-14.2272,0;-7.1423,-13.3612,0;-4.5442,-12.8612,0;-4.0442,-13.7272,0;1.1519,-10.7272,0;.6519,-9.8612,0;1.067,-6.3122,0;1.933,-5.8122,0;-8.8744,-14.3612,0;-8.3744,-15.2272,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;-7.5083,-14.7272,0;-8.0083,-13.8612,0;-3.6782,-12.3612,0;-3.1782,-13.2272,0;.2859,-11.2272,0;-.2141,-10.3612,0;5,3.9641,0;5,2.9641,0;-2.8122,-11.8612,0;-2.3122,-12.7272,0;-.5801,-11.7272,0;-1.0801,-10.8612,0;-1.9462,-11.3612,0;-1.4462,-12.2272,0;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	ChEBI187294_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187294_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187294_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187294_s0.sdf