CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179761_s0 (95703)

Formula C₄₃H₇₃O₁₀P

MW 781.02

InChIKey RMNLEOBVQMZLCN-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 21

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 9.99

logP 10.4973

PSA 158.63

MR 222.86

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -532.19991

PM7_Total_Energy_ev -9398.65254

PM7_Electronic_Energy_ev -120221.36554

PM7_Dipole_Debye 3.05053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 746.21

PM7_COSMO_Volue_cubic_ang 1094.02

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.8761709007581757

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-pentadecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCC

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

InChI 1/C43H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,40-41,44-45H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-39H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C43H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,40-41,44-45H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-39H2,1-2H3,(H,48,49)/b7-5-,13-11-,18-17-,21-20-,25-23-,30-28-/t40-,41+/m0/s1

AuxInfo 1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,37,3,1,17,2,4,19,6,35,8,21,33,10,31,12,29,23,27,24,25,38,40,39,41,42,43,13,14,47,48,44,45,46,49,50,52,53,51,54/E:(48,49)/F:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,37,3,1,17,2,4,19,6,35,8,21,33,10,31,12,29,23,27,24,25,38,40,39,41,42,43,13,14,47,48,44,45,49,46,50,52,53,51,54/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s14;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;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;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;9.134,1.9641,0;-4.5,-4.3301,0;9.134,-12.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;9.134,.9641,0;9.134,-11.0359,0;9.134,-.0359,0;9.134,-10.0359,0;9.134,-1.0359,0;9.134,-9.0359,0;9.134,-2.0359,0;9.134,-8.0359,0;9.134,-3.0359,0;9.134,-7.0359,0;9.134,-4.0359,0;9.134,-6.0359,0;9.134,-5.0359,0;13,-.5359,0;9,3.4641,0;13,1.4641,0;11,3.4641,0;13,.4641,0;10,3.4641,0;8,5.1962,0;8.268,2.4641,0;14,3.4641,0;13,-1.5359,0;14,.4641,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;13,2.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,-12.0359,0;9.634,-12.0359,0;9.134,-12.5359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;9.634,-11.0359,0;8.634,-11.0359,0;8.634,-.0359,0;9.634,-.0359,0;9.634,-10.0359,0;8.634,-10.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-9.0359,0;8.634,-9.0359,0;8.634,-2.0359,0;9.634,-2.0359,0;9.634,-8.0359,0;8.634,-8.0359,0;8.634,-3.0359,0;9.634,-3.0359,0;9.634,-7.0359,0;8.634,-7.0359,0;8.634,-4.0359,0;9.634,-4.0359,0;9.634,-6.0359,0;8.634,-6.0359,0;8.634,-5.0359,0;9.634,-5.0359,0;12.5,-.5359,0;13.5,-.5359,0;9,3.9641,0;9,2.9641,0;13.5,1.4641,0;12.5,1.4641,0;11,2.9641,0;11,3.9641,0;12.5,.4641,0;10,3.9641,0;12.567,-1.7859,0;14.25,.0311,0;13.433,4.7141,0;

Duplicates ChEBI179761_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179761_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179761_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179761_s0.sdf

Formula	C₄₃H₇₃O₁₀P
MW	781.02
InChIKey	RMNLEOBVQMZLCN-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	21
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	9.99
logP	10.4973
PSA	158.63
MR	222.86
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-532.19991
PM7_Total_Energy_ev	-9398.65254
PM7_Electronic_Energy_ev	-120221.36554
PM7_Dipole_Debye	3.05053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	746.21
PM7_COSMO_Volue_cubic_ang	1094.02
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.8761709007581757
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-pentadecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C43H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,40-41,44-45H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-39H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C43H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,40-41,44-45H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-39H2,1-2H3,(H,48,49)/b7-5-,13-11-,18-17-,21-20-,25-23-,30-28-/t40-,41+/m0/s1
AuxInfo	1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,37,3,1,17,2,4,19,6,35,8,21,33,10,31,12,29,23,27,24,25,38,40,39,41,42,43,13,14,47,48,44,45,46,49,50,52,53,51,54/E:(48,49)/F:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,37,3,1,17,2,4,19,6,35,8,21,33,10,31,12,29,23,27,24,25,38,40,39,41,42,43,13,14,47,48,44,45,49,46,50,52,53,51,54/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s14;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;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;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;9.134,1.9641,0;-4.5,-4.3301,0;9.134,-12.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;9.134,.9641,0;9.134,-11.0359,0;9.134,-.0359,0;9.134,-10.0359,0;9.134,-1.0359,0;9.134,-9.0359,0;9.134,-2.0359,0;9.134,-8.0359,0;9.134,-3.0359,0;9.134,-7.0359,0;9.134,-4.0359,0;9.134,-6.0359,0;9.134,-5.0359,0;13,-.5359,0;9,3.4641,0;13,1.4641,0;11,3.4641,0;13,.4641,0;10,3.4641,0;8,5.1962,0;8.268,2.4641,0;14,3.4641,0;13,-1.5359,0;14,.4641,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;13,2.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,-12.0359,0;9.634,-12.0359,0;9.134,-12.5359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;9.634,-11.0359,0;8.634,-11.0359,0;8.634,-.0359,0;9.634,-.0359,0;9.634,-10.0359,0;8.634,-10.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-9.0359,0;8.634,-9.0359,0;8.634,-2.0359,0;9.634,-2.0359,0;9.634,-8.0359,0;8.634,-8.0359,0;8.634,-3.0359,0;9.634,-3.0359,0;9.634,-7.0359,0;8.634,-7.0359,0;8.634,-4.0359,0;9.634,-4.0359,0;9.634,-6.0359,0;8.634,-6.0359,0;8.634,-5.0359,0;9.634,-5.0359,0;12.5,-.5359,0;13.5,-.5359,0;9,3.9641,0;9,2.9641,0;13.5,1.4641,0;12.5,1.4641,0;11,2.9641,0;11,3.9641,0;12.5,.4641,0;10,3.9641,0;12.567,-1.7859,0;14.25,.0311,0;13.433,4.7141,0;
Duplicates	ChEBI179761_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179761_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179761_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179761_s0.sdf