CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184559_s0_p0 (99259)

Formula C₅₀H₈₀NO₈P

MW 854.16

InChIKey KKPMRUBDUNIEDA-MSPQJVJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 140

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 139

Rotat_Bonds 43

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.45

logP 13.5891

PSA 130.2

MR 255.091

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.81163

PM7_Total_Energy_ev -9946.35439

PM7_Electronic_Energy_ev -146584.58129

PM7_Dipole_Debye 3.48811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 746.35

PM7_COSMO_Volue_cubic_ang 1216.8

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.6951235444806705

OPENEYE_Name [(1~{S})-1-[[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxymethyl]-2-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

SMILES C(=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)CC=CCC=CCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@H](CO[P@](=O)(OCCNC)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C50H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6,8,12-15,18-21,24-27,30-33,37,39,48,51H,4-5,7,9-11,16-17,22-23,28-29,34-36,38,40-47H2,1-3H3,(H,54,55)/f/h54H

InChI_3D 1S/C50H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6,8,12-15,18-21,24-27,30-33,37,39,48,51H,4-5,7,9-11,16-17,22-23,28-29,34-36,38,40-47H2,1-3H3,(H,54,55)/b8-6-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-,39-37-/t48-/m0/s1

AuxInfo 1/1/N:23,24,25,34,40,17,44,13,41,30,36,9,19,5,15,26,32,1,11,3,7,28,29,8,4,12,2,33,27,16,6,20,10,37,31,42,14,45,18,43,35,38,39,46,47,48,49,50,21,22,51,52,53,54,55,56,58,59,57,60/E:(54,55)/F:23,24,25,34,40,17,44,13,41,30,36,9,19,5,15,26,32,1,11,3,7,28,29,8,4,12,2,33,27,16,6,20,10,37,31,42,14,45,18,43,35,38,39,46,47,48,49,50,21,22,51,52,53,55,54,56,58,59,57,60/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s5;s2s6;s3s8;s4s7;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21;s22s35;s24;s36;s37;s38;s40s41;s42s43;;s46;;;s48s49;s25s46;d21;d22;;;s21s48;s22s50;s47;s49;d54s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;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;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s55;/rC:;14.1603,-8.9904,0;-.5,-.866,0;15.0263,-9.4904,0;-1,1.7321,0;12.4282,-9.9904,0;15.0263,-11.4904,0;.5,-2.5981,0;-.5,2.5981,0;11.5622,-9.4904,0;15.8923,-11.9904,0;0,-3.4641,0;-1.5,4.3301,0;9.8301,-10.4904,0;15.8923,-13.9904,0;1,-5.1962,0;-1,5.1962,0;8.9641,-9.9904,0;16.7583,-14.4904,0;.5,-6.0622,0;3.5,-11.2583,0;6.366,-11.4904,0;-2,6.9282,0;16.7583,-19.4904,0;11.3301,-14.0885,0;-.5,.866,0;13.2942,-9.4904,0;0,-1.7321,0;15.0263,-10.4904,0;-1,3.4641,0;10.6961,-9.9904,0;15.8923,-12.9904,0;.5,-4.3301,0;-1.5,6.0622,0;8.0981,-10.4904,0;16.7583,-15.4904,0;1,-6.9282,0;3,-10.3923,0;7.232,-10.9904,0;16.7583,-18.4904,0;16.7583,-16.4904,0;1.5,-7.7942,0;2.5,-9.5263,0;16.7583,-17.4904,0;2,-8.6603,0;9.5981,-14.0885,0;8.732,-14.5885,0;5,-12.1244,0;6,-13.8564,0;5.5,-12.9904,0;10.4641,-13.5885,0;3,-12.1244,0;5.5,-10.9904,0;7.5,-16.4545,0;6.134,-16.0885,0;4.5,-11.2583,0;6.366,-12.4904,0;7.866,-15.0885,0;6.5,-14.7224,0;7,-15.5885,0;.5,0,0;14.1603,-8.4904,0;-1,-.866,0;15.4593,-9.2404,0;-1.5,1.7321,0;12.4282,-10.4904,0;14.5933,-11.7404,0;1,-2.5981,0;0,2.5981,0;11.5622,-8.9904,0;16.3253,-11.7404,0;-.5,-3.4641,0;-2,4.3301,0;9.8301,-10.9904,0;15.4593,-14.2404,0;1.5,-5.1962,0;-.5,5.1962,0;8.9641,-9.4904,0;17.1913,-14.2404,0;0,-6.0622,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;16.2583,-19.4904,0;17.2583,-19.4904,0;16.7583,-19.9904,0;11.5801,-13.6555,0;11.0801,-14.5215,0;11.7631,-14.3385,0;-.933,.616,0;-.067,1.116,0;13.5442,-9.9234,0;13.0442,-9.0574,0;.433,-1.4821,0;-.433,-1.9821,0;14.5263,-10.4904,0;15.5263,-10.4904,0;-1.433,3.2141,0;-.567,3.7141,0;10.9461,-10.4234,0;10.4461,-9.5574,0;15.3923,-12.9904,0;16.3923,-12.9904,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;8.3481,-10.9234,0;7.8481,-10.0574,0;16.2583,-15.4904,0;17.2583,-15.4904,0;1.433,-6.6782,0;.567,-7.1782,0;2.567,-10.6423,0;3.433,-10.1423,0;6.982,-10.5574,0;7.482,-11.4234,0;17.2583,-18.4904,0;16.2583,-18.4904,0;16.2583,-16.4904,0;17.2583,-16.4904,0;1.933,-7.5442,0;1.067,-8.0442,0;2.067,-9.7763,0;2.933,-9.2763,0;17.2583,-17.4904,0;16.2583,-17.4904,0;2.433,-8.4103,0;1.567,-8.9103,0;9.3481,-13.6555,0;9.8481,-14.5215,0;8.982,-15.0215,0;8.482,-14.1555,0;4.567,-12.3744,0;5.433,-11.8744,0;6.433,-13.6064,0;5.567,-14.1064,0;5.067,-13.2404,0;10.4641,-13.0885,0;6.134,-16.5885,0;

Duplicates ChEBI184559_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184559_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184559_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184559_s0_p0.sdf

Formula	C₅₀H₈₀NO₈P
MW	854.16
InChIKey	KKPMRUBDUNIEDA-MSPQJVJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	140
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	139
Rotat_Bonds	43
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.45
logP	13.5891
PSA	130.2
MR	255.091
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.81163
PM7_Total_Energy_ev	-9946.35439
PM7_Electronic_Energy_ev	-146584.58129
PM7_Dipole_Debye	3.48811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	746.35
PM7_COSMO_Volue_cubic_ang	1216.8
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.6951235444806705
OPENEYE_Name	[(1~{S})-1-[[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxymethyl]-2-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@H](CO[P@](=O)(OCCNC)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C50H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6,8,12-15,18-21,24-27,30-33,37,39,48,51H,4-5,7,9-11,16-17,22-23,28-29,34-36,38,40-47H2,1-3H3,(H,54,55)/f/h54H
InChI_3D	1S/C50H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6,8,12-15,18-21,24-27,30-33,37,39,48,51H,4-5,7,9-11,16-17,22-23,28-29,34-36,38,40-47H2,1-3H3,(H,54,55)/b8-6-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-,39-37-/t48-/m0/s1
AuxInfo	1/1/N:23,24,25,34,40,17,44,13,41,30,36,9,19,5,15,26,32,1,11,3,7,28,29,8,4,12,2,33,27,16,6,20,10,37,31,42,14,45,18,43,35,38,39,46,47,48,49,50,21,22,51,52,53,54,55,56,58,59,57,60/E:(54,55)/F:23,24,25,34,40,17,44,13,41,30,36,9,19,5,15,26,32,1,11,3,7,28,29,8,4,12,2,33,27,16,6,20,10,37,31,42,14,45,18,43,35,38,39,46,47,48,49,50,21,22,51,52,53,55,54,56,58,59,57,60/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s5;s2s6;s3s8;s4s7;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21;s22s35;s24;s36;s37;s38;s40s41;s42s43;;s46;;;s48s49;s25s46;d21;d22;;;s21s48;s22s50;s47;s49;d54s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;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;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s55;/rC:;14.1603,-8.9904,0;-.5,-.866,0;15.0263,-9.4904,0;-1,1.7321,0;12.4282,-9.9904,0;15.0263,-11.4904,0;.5,-2.5981,0;-.5,2.5981,0;11.5622,-9.4904,0;15.8923,-11.9904,0;0,-3.4641,0;-1.5,4.3301,0;9.8301,-10.4904,0;15.8923,-13.9904,0;1,-5.1962,0;-1,5.1962,0;8.9641,-9.9904,0;16.7583,-14.4904,0;.5,-6.0622,0;3.5,-11.2583,0;6.366,-11.4904,0;-2,6.9282,0;16.7583,-19.4904,0;11.3301,-14.0885,0;-.5,.866,0;13.2942,-9.4904,0;0,-1.7321,0;15.0263,-10.4904,0;-1,3.4641,0;10.6961,-9.9904,0;15.8923,-12.9904,0;.5,-4.3301,0;-1.5,6.0622,0;8.0981,-10.4904,0;16.7583,-15.4904,0;1,-6.9282,0;3,-10.3923,0;7.232,-10.9904,0;16.7583,-18.4904,0;16.7583,-16.4904,0;1.5,-7.7942,0;2.5,-9.5263,0;16.7583,-17.4904,0;2,-8.6603,0;9.5981,-14.0885,0;8.732,-14.5885,0;5,-12.1244,0;6,-13.8564,0;5.5,-12.9904,0;10.4641,-13.5885,0;3,-12.1244,0;5.5,-10.9904,0;7.5,-16.4545,0;6.134,-16.0885,0;4.5,-11.2583,0;6.366,-12.4904,0;7.866,-15.0885,0;6.5,-14.7224,0;7,-15.5885,0;.5,0,0;14.1603,-8.4904,0;-1,-.866,0;15.4593,-9.2404,0;-1.5,1.7321,0;12.4282,-10.4904,0;14.5933,-11.7404,0;1,-2.5981,0;0,2.5981,0;11.5622,-8.9904,0;16.3253,-11.7404,0;-.5,-3.4641,0;-2,4.3301,0;9.8301,-10.9904,0;15.4593,-14.2404,0;1.5,-5.1962,0;-.5,5.1962,0;8.9641,-9.4904,0;17.1913,-14.2404,0;0,-6.0622,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;16.2583,-19.4904,0;17.2583,-19.4904,0;16.7583,-19.9904,0;11.5801,-13.6555,0;11.0801,-14.5215,0;11.7631,-14.3385,0;-.933,.616,0;-.067,1.116,0;13.5442,-9.9234,0;13.0442,-9.0574,0;.433,-1.4821,0;-.433,-1.9821,0;14.5263,-10.4904,0;15.5263,-10.4904,0;-1.433,3.2141,0;-.567,3.7141,0;10.9461,-10.4234,0;10.4461,-9.5574,0;15.3923,-12.9904,0;16.3923,-12.9904,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;8.3481,-10.9234,0;7.8481,-10.0574,0;16.2583,-15.4904,0;17.2583,-15.4904,0;1.433,-6.6782,0;.567,-7.1782,0;2.567,-10.6423,0;3.433,-10.1423,0;6.982,-10.5574,0;7.482,-11.4234,0;17.2583,-18.4904,0;16.2583,-18.4904,0;16.2583,-16.4904,0;17.2583,-16.4904,0;1.933,-7.5442,0;1.067,-8.0442,0;2.067,-9.7763,0;2.933,-9.2763,0;17.2583,-17.4904,0;16.2583,-17.4904,0;2.433,-8.4103,0;1.567,-8.9103,0;9.3481,-13.6555,0;9.8481,-14.5215,0;8.982,-15.0215,0;8.482,-14.1555,0;4.567,-12.3744,0;5.433,-11.8744,0;6.433,-13.6064,0;5.567,-14.1064,0;5.067,-13.2404,0;10.4641,-13.0885,0;6.134,-16.5885,0;
Duplicates	ChEBI184559_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184559_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184559_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184559_s0_p0.sdf