CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191605_s0 (105385)

Formula C₄₆H₇₈O₁₃P₂

MW 901.06

InChIKey OKIXLWJAVIWEHV-UTULOZGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 61

Number_Rings 0

Number_Bonds 138

Rotat_Bonds 47

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 10.07

logP 11.5606

PSA 214.97

MR 247.717

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -726.24719

PM7_Total_Energy_ev -10899.07557

PM7_Electronic_Energy_ev -150914.73901

PM7_Dipole_Debye 2.64159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 802.52

PM7_COSMO_Volue_cubic_ang 1231.31

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 2.8754448462929476

OPENEYE_Name [(2~{R})-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-2-[(~{Z})-octadec-11-enoyl]oxy-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(COP(=O)(O)O)O)OC(=O)CCCCCCCCCC=CCCCCCC

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

InChI 1/C46H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(48)55-41-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)59-46(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,25,27,31,33,43-44,47H,3-4,6,8-10,12,15,18,20,23-24,26,28-30,32,34-42H2,1-2H3,(H,53,54)(H2,50,51,52)/f/h50-51,53H

InChI_3D 1S/C46H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(48)55-41-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)59-46(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,25,27,31,33,43-44,47H,3-4,6,8-10,12,15,18,20,23-24,26,28-30,32,34-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,13-11-,16-14-,19-17-,22-21-,27-25-,33-31-/t43-,44+/m0/s1

AuxInfo 1/1/N:17,18,24,30,11,34,9,35,22,31,7,26,5,13,20,14,3,27,1,19,2,4,32,21,6,36,8,38,23,40,10,39,12,37,25,33,28,29,43,44,41,42,46,45,15,16,51,47,48,49,52,53,50,54,55,57,59,58,56,60,61/E:(50,51,52)(53,54)/F:17,18,24,30,11,34,9,35,22,31,7,26,5,13,20,14,3,27,1,19,2,4,32,21,6,36,8,38,23,40,10,39,12,37,25,33,28,29,43,44,41,42,46,45,15,16,51,47,48,52,53,49,54,50,55,57,59,58,56,60,61/E:(50,51)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31s34;s32;s33;s36;s37;s38s39;;;;;s41s42;s43s44;d15;d16;;;s46;;;;s15s41;s16s45;s43;s42;s44;d49s52s53s57;d50s54s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s42;s43;s43;s44;s44;s45;s46;s51;s52;s53;s54;/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;10,-8.5359,0;9.134,-8.0359,0;7.5,4.3301,0;9.134,1.9641,0;-4.5,-4.3301,0;10,-14.5359,0;-.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;10,-9.5359,0;9.134,-7.0359,0;6.5,4.3301,0;9.134,.9641,0;10,-13.5359,0;10,-10.5359,0;9.134,-6.0359,0;9.134,-.0359,0;10,-12.5359,0;10,-11.5359,0;9.134,-5.0359,0;9.134,-1.0359,0;9.134,-4.0359,0;9.134,-2.0359,0;9.134,-3.0359,0;9,3.4641,0;11,3.4641,0;13,7.4641,0;13,5.4641,0;10,3.4641,0;13,6.4641,0;8,5.1962,0;8.268,2.4641,0;13,10.4641,0;13,2.4641,0;12,6.4641,0;12,9.4641,0;14,9.4641,0;14,3.4641,0;8,3.4641,0;10,2.4641,0;13,8.4641,0;12,3.4641,0;13,4.4641,0;13,9.4641,0;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;10.433,-8.2859,0;8.701,-8.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,-14.5359,0;10.5,-14.5359,0;10,-15.0359,0;-.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;9.5,-9.5359,0;10.5,-9.5359,0;9.634,-7.0359,0;8.634,-7.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;10.5,-13.5359,0;9.5,-13.5359,0;9.5,-10.5359,0;10.5,-10.5359,0;9.634,-6.0359,0;8.634,-6.0359,0;8.634,-.0359,0;9.634,-.0359,0;10.5,-12.5359,0;9.5,-12.5359,0;9.5,-11.5359,0;10.5,-11.5359,0;9.634,-5.0359,0;8.634,-5.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-4.0359,0;8.634,-4.0359,0;8.634,-2.0359,0;9.634,-2.0359,0;9.634,-3.0359,0;8.634,-3.0359,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;13.5,7.4641,0;12.5,7.4641,0;12.5,5.4641,0;13.5,5.4641,0;10,3.9641,0;13.5,6.4641,0;11.75,6.8971,0;11.75,9.8971,0;14.25,9.0311,0;14.25,3.0311,0;

Duplicates ChEBI191605_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191605_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191605_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191605_s0.sdf

Formula	C₄₆H₇₈O₁₃P₂
MW	901.06
InChIKey	OKIXLWJAVIWEHV-UTULOZGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	61
Number_Rings	0
Number_Bonds	138
Rotat_Bonds	47
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	10.07
logP	11.5606
PSA	214.97
MR	247.717
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-726.24719
PM7_Total_Energy_ev	-10899.07557
PM7_Electronic_Energy_ev	-150914.73901
PM7_Dipole_Debye	2.64159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	802.52
PM7_COSMO_Volue_cubic_ang	1231.31
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	2.8754448462929476
OPENEYE_Name	[(2~{R})-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-2-[(~{Z})-octadec-11-enoyl]oxy-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(COP(=O)(O)O)O)OC(=O)CCCCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C46H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(48)55-41-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)59-46(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,25,27,31,33,43-44,47H,3-4,6,8-10,12,15,18,20,23-24,26,28-30,32,34-42H2,1-2H3,(H,53,54)(H2,50,51,52)/f/h50-51,53H
InChI_3D	1S/C46H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(48)55-41-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)59-46(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,25,27,31,33,43-44,47H,3-4,6,8-10,12,15,18,20,23-24,26,28-30,32,34-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,13-11-,16-14-,19-17-,22-21-,27-25-,33-31-/t43-,44+/m0/s1
AuxInfo	1/1/N:17,18,24,30,11,34,9,35,22,31,7,26,5,13,20,14,3,27,1,19,2,4,32,21,6,36,8,38,23,40,10,39,12,37,25,33,28,29,43,44,41,42,46,45,15,16,51,47,48,49,52,53,50,54,55,57,59,58,56,60,61/E:(50,51,52)(53,54)/F:17,18,24,30,11,34,9,35,22,31,7,26,5,13,20,14,3,27,1,19,2,4,32,21,6,36,8,38,23,40,10,39,12,37,25,33,28,29,43,44,41,42,46,45,15,16,51,47,48,52,53,49,54,50,55,57,59,58,56,60,61/E:(50,51)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31s34;s32;s33;s36;s37;s38s39;;;;;s41s42;s43s44;d15;d16;;;s46;;;;s15s41;s16s45;s43;s42;s44;d49s52s53s57;d50s54s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s42;s43;s43;s44;s44;s45;s46;s51;s52;s53;s54;/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;10,-8.5359,0;9.134,-8.0359,0;7.5,4.3301,0;9.134,1.9641,0;-4.5,-4.3301,0;10,-14.5359,0;-.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;10,-9.5359,0;9.134,-7.0359,0;6.5,4.3301,0;9.134,.9641,0;10,-13.5359,0;10,-10.5359,0;9.134,-6.0359,0;9.134,-.0359,0;10,-12.5359,0;10,-11.5359,0;9.134,-5.0359,0;9.134,-1.0359,0;9.134,-4.0359,0;9.134,-2.0359,0;9.134,-3.0359,0;9,3.4641,0;11,3.4641,0;13,7.4641,0;13,5.4641,0;10,3.4641,0;13,6.4641,0;8,5.1962,0;8.268,2.4641,0;13,10.4641,0;13,2.4641,0;12,6.4641,0;12,9.4641,0;14,9.4641,0;14,3.4641,0;8,3.4641,0;10,2.4641,0;13,8.4641,0;12,3.4641,0;13,4.4641,0;13,9.4641,0;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;10.433,-8.2859,0;8.701,-8.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,-14.5359,0;10.5,-14.5359,0;10,-15.0359,0;-.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;9.5,-9.5359,0;10.5,-9.5359,0;9.634,-7.0359,0;8.634,-7.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;10.5,-13.5359,0;9.5,-13.5359,0;9.5,-10.5359,0;10.5,-10.5359,0;9.634,-6.0359,0;8.634,-6.0359,0;8.634,-.0359,0;9.634,-.0359,0;10.5,-12.5359,0;9.5,-12.5359,0;9.5,-11.5359,0;10.5,-11.5359,0;9.634,-5.0359,0;8.634,-5.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-4.0359,0;8.634,-4.0359,0;8.634,-2.0359,0;9.634,-2.0359,0;9.634,-3.0359,0;8.634,-3.0359,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;13.5,7.4641,0;12.5,7.4641,0;12.5,5.4641,0;13.5,5.4641,0;10,3.9641,0;13.5,6.4641,0;11.75,6.8971,0;11.75,9.8971,0;14.25,9.0311,0;14.25,3.0311,0;
Duplicates	ChEBI191605_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191605_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191605_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191605_s0.sdf