CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180708_s0_p0 (96496)

Formula C₅₅H₁₀₈NO₈P

MW 942.43

InChIKey XDCQBNTYFIRRTG-GGCBXABMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 173

Number_Heavy_Atoms 65

Number_Rings 0

Number_Bonds 172

Rotat_Bonds 56

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 20.11

logP 17.1168

PSA 121.41

MR 283.486

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -627.37229

PM7_Total_Energy_ev -10945.89825

PM7_Electronic_Energy_ev -155057.90257

PM7_Dipole_Debye 5.08461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 994.16

PM7_COSMO_Volue_cubic_ang 1396.63

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 2.517102099676973

OPENEYE_Name [(1~{S})-1-[[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-tetracos-15-enoyl]oxy-ethyl] tetracosanoate

SMILES C(=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCN(C)C)O)COC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC

InChI 1/C55H108NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3)4)64-55(58)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19,21,53H,5-18,20,22-52H2,1-4H3,(H,59,60)/f/h59H

InChI_3D 1S/C55H108NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3)4)64-55(58)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19,21,53H,5-18,20,22-52H2,1-4H3,(H,59,60)/b21-19-/t53-/m0/s1

AuxInfo 1/1/N:5,6,7,8,13,14,19,20,25,26,27,31,21,35,15,39,9,42,1,44,2,46,10,48,16,50,22,49,28,47,32,45,36,43,40,41,37,38,33,34,29,30,23,24,17,18,11,12,51,52,53,54,55,3,4,56,57,58,59,60,61,63,64,62,65/E:(3,4)(59,60)/F:5,6,7,8,13,14,19,20,25,26,27,31,21,35,15,39,9,42,1,44,2,46,10,48,16,50,22,49,28,47,32,45,36,43,40,41,37,38,33,34,29,30,23,24,17,18,11,12,51,52,53,54,55,3,4,56,57,58,60,59,61,63,64,62,65/E:(3,4)/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s25;s22;s23;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;s38;s39;s41;s42;s43;s44;s45;s46;s47;s48s49;;s51;;;s53s54;s7s8s51;d3;d4;;;s3s53;s4s55;s52;s54;d59s60s63s64;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s60;/rC:;-.5,-.866,0;6.5,-12.9904,0;9.366,-13.2224,0;-4,6.9282,0;29.2846,-1.7224,0;13.4641,-14.3205,0;14.3301,-15.8205,0;-.5,.866,0;0,-1.7321,0;6,-12.1244,0;10.232,-12.7224,0;-3.5,6.0622,0;28.4186,-2.2224,0;-1,1.7321,0;.5,-2.5981,0;5.5,-11.2583,0;11.0981,-12.2224,0;-3,5.1962,0;27.5526,-2.7224,0;-1.5,2.5981,0;1,-3.4641,0;5,-10.3923,0;11.9641,-11.7224,0;-2.5,4.3301,0;26.6865,-3.2224,0;-2,3.4641,0;1.5,-4.3301,0;4.5,-9.5263,0;12.8301,-11.2224,0;25.8205,-3.7224,0;2,-5.1962,0;4,-8.6603,0;13.6961,-10.7224,0;24.9545,-4.2224,0;2.5,-6.0622,0;3.5,-7.7942,0;14.5622,-10.2224,0;24.0885,-4.7224,0;3,-6.9282,0;15.4282,-9.7224,0;23.2224,-5.2224,0;16.2942,-9.2224,0;22.3564,-5.7224,0;17.1603,-8.7224,0;21.4904,-6.2224,0;18.0263,-8.2224,0;20.6244,-6.7224,0;18.8923,-7.7224,0;19.7583,-7.2224,0;12.5981,-15.8205,0;11.732,-16.3205,0;8,-13.8564,0;9,-15.5885,0;8.5,-14.7224,0;13.4641,-15.3205,0;6,-13.8564,0;8.5,-12.7224,0;10.5,-18.1865,0;9.134,-17.8205,0;7.5,-12.9904,0;9.366,-14.2224,0;10.866,-16.8205,0;9.5,-16.4545,0;10,-17.3205,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;29.5346,-2.1555,0;29.0346,-1.2894,0;29.7176,-1.4724,0;12.9641,-14.3205,0;13.9641,-14.3205,0;13.4641,-13.8205,0;14.5801,-15.3875,0;14.0801,-16.2535,0;14.7631,-16.0705,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.567,-12.3744,0;6.433,-11.8744,0;9.982,-12.2894,0;10.482,-13.1555,0;-3.067,6.3122,0;-3.933,5.8122,0;28.1686,-1.7894,0;28.6686,-2.6555,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;5.067,-11.5083,0;5.933,-11.0083,0;10.8481,-11.7894,0;11.3481,-12.6555,0;-2.567,5.4462,0;-3.433,4.9462,0;27.3026,-2.2894,0;27.8026,-3.1555,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;4.567,-10.6423,0;5.433,-10.1423,0;11.7141,-11.2894,0;12.2141,-12.1555,0;-2.067,4.5801,0;-2.933,4.0801,0;26.4365,-2.7894,0;26.9365,-3.6555,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;4.067,-9.7763,0;4.933,-9.2763,0;12.5801,-10.7894,0;13.0801,-11.6555,0;25.5705,-3.2894,0;26.0705,-4.1555,0;2.433,-4.9462,0;1.567,-5.4462,0;3.567,-8.9103,0;4.433,-8.4103,0;13.4461,-10.2894,0;13.9461,-11.1555,0;24.7045,-3.7894,0;25.2045,-4.6555,0;2.933,-5.8122,0;2.067,-6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;14.8122,-10.6555,0;14.3122,-9.7894,0;23.8385,-4.2894,0;24.3385,-5.1555,0;3.433,-6.6782,0;2.567,-7.1782,0;15.6782,-10.1555,0;15.1782,-9.2894,0;22.9724,-4.7894,0;23.4724,-5.6555,0;16.5442,-9.6555,0;16.0442,-8.7894,0;22.1064,-5.2894,0;22.6064,-6.1555,0;17.4103,-9.1555,0;16.9103,-8.2894,0;21.2404,-5.7894,0;21.7404,-6.6555,0;18.2763,-8.6555,0;17.7763,-7.7894,0;20.3744,-6.2894,0;20.8744,-7.1555,0;19.1423,-8.1555,0;18.6423,-7.2894,0;19.5083,-6.7894,0;20.0083,-7.6555,0;12.3481,-15.3875,0;12.8481,-16.2535,0;11.982,-16.7535,0;11.482,-15.8875,0;7.567,-14.1064,0;8.433,-13.6064,0;9.433,-15.3385,0;8.567,-15.8385,0;8.067,-14.9724,0;9.134,-18.3205,0;

Duplicates ChEBI180708_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180708_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180708_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180708_s0_p0.sdf

Formula	C₅₅H₁₀₈NO₈P
MW	942.43
InChIKey	XDCQBNTYFIRRTG-GGCBXABMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	173
Number_Heavy_Atoms	65
Number_Rings	0
Number_Bonds	172
Rotat_Bonds	56
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	20.11
logP	17.1168
PSA	121.41
MR	283.486
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-627.37229
PM7_Total_Energy_ev	-10945.89825
PM7_Electronic_Energy_ev	-155057.90257
PM7_Dipole_Debye	5.08461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	994.16
PM7_COSMO_Volue_cubic_ang	1396.63
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	2.517102099676973
OPENEYE_Name	[(1~{S})-1-[[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-tetracos-15-enoyl]oxy-ethyl] tetracosanoate
SMILES	C(=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCN(C)C)O)COC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC
InChI	1/C55H108NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3)4)64-55(58)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19,21,53H,5-18,20,22-52H2,1-4H3,(H,59,60)/f/h59H
InChI_3D	1S/C55H108NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3)4)64-55(58)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19,21,53H,5-18,20,22-52H2,1-4H3,(H,59,60)/b21-19-/t53-/m0/s1
AuxInfo	1/1/N:5,6,7,8,13,14,19,20,25,26,27,31,21,35,15,39,9,42,1,44,2,46,10,48,16,50,22,49,28,47,32,45,36,43,40,41,37,38,33,34,29,30,23,24,17,18,11,12,51,52,53,54,55,3,4,56,57,58,59,60,61,63,64,62,65/E:(3,4)(59,60)/F:5,6,7,8,13,14,19,20,25,26,27,31,21,35,15,39,9,42,1,44,2,46,10,48,16,50,22,49,28,47,32,45,36,43,40,41,37,38,33,34,29,30,23,24,17,18,11,12,51,52,53,54,55,3,4,56,57,58,60,59,61,63,64,62,65/E:(3,4)/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s25;s22;s23;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;s38;s39;s41;s42;s43;s44;s45;s46;s47;s48s49;;s51;;;s53s54;s7s8s51;d3;d4;;;s3s53;s4s55;s52;s54;d59s60s63s64;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s60;/rC:;-.5,-.866,0;6.5,-12.9904,0;9.366,-13.2224,0;-4,6.9282,0;29.2846,-1.7224,0;13.4641,-14.3205,0;14.3301,-15.8205,0;-.5,.866,0;0,-1.7321,0;6,-12.1244,0;10.232,-12.7224,0;-3.5,6.0622,0;28.4186,-2.2224,0;-1,1.7321,0;.5,-2.5981,0;5.5,-11.2583,0;11.0981,-12.2224,0;-3,5.1962,0;27.5526,-2.7224,0;-1.5,2.5981,0;1,-3.4641,0;5,-10.3923,0;11.9641,-11.7224,0;-2.5,4.3301,0;26.6865,-3.2224,0;-2,3.4641,0;1.5,-4.3301,0;4.5,-9.5263,0;12.8301,-11.2224,0;25.8205,-3.7224,0;2,-5.1962,0;4,-8.6603,0;13.6961,-10.7224,0;24.9545,-4.2224,0;2.5,-6.0622,0;3.5,-7.7942,0;14.5622,-10.2224,0;24.0885,-4.7224,0;3,-6.9282,0;15.4282,-9.7224,0;23.2224,-5.2224,0;16.2942,-9.2224,0;22.3564,-5.7224,0;17.1603,-8.7224,0;21.4904,-6.2224,0;18.0263,-8.2224,0;20.6244,-6.7224,0;18.8923,-7.7224,0;19.7583,-7.2224,0;12.5981,-15.8205,0;11.732,-16.3205,0;8,-13.8564,0;9,-15.5885,0;8.5,-14.7224,0;13.4641,-15.3205,0;6,-13.8564,0;8.5,-12.7224,0;10.5,-18.1865,0;9.134,-17.8205,0;7.5,-12.9904,0;9.366,-14.2224,0;10.866,-16.8205,0;9.5,-16.4545,0;10,-17.3205,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;29.5346,-2.1555,0;29.0346,-1.2894,0;29.7176,-1.4724,0;12.9641,-14.3205,0;13.9641,-14.3205,0;13.4641,-13.8205,0;14.5801,-15.3875,0;14.0801,-16.2535,0;14.7631,-16.0705,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.567,-12.3744,0;6.433,-11.8744,0;9.982,-12.2894,0;10.482,-13.1555,0;-3.067,6.3122,0;-3.933,5.8122,0;28.1686,-1.7894,0;28.6686,-2.6555,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;5.067,-11.5083,0;5.933,-11.0083,0;10.8481,-11.7894,0;11.3481,-12.6555,0;-2.567,5.4462,0;-3.433,4.9462,0;27.3026,-2.2894,0;27.8026,-3.1555,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;4.567,-10.6423,0;5.433,-10.1423,0;11.7141,-11.2894,0;12.2141,-12.1555,0;-2.067,4.5801,0;-2.933,4.0801,0;26.4365,-2.7894,0;26.9365,-3.6555,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;4.067,-9.7763,0;4.933,-9.2763,0;12.5801,-10.7894,0;13.0801,-11.6555,0;25.5705,-3.2894,0;26.0705,-4.1555,0;2.433,-4.9462,0;1.567,-5.4462,0;3.567,-8.9103,0;4.433,-8.4103,0;13.4461,-10.2894,0;13.9461,-11.1555,0;24.7045,-3.7894,0;25.2045,-4.6555,0;2.933,-5.8122,0;2.067,-6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;14.8122,-10.6555,0;14.3122,-9.7894,0;23.8385,-4.2894,0;24.3385,-5.1555,0;3.433,-6.6782,0;2.567,-7.1782,0;15.6782,-10.1555,0;15.1782,-9.2894,0;22.9724,-4.7894,0;23.4724,-5.6555,0;16.5442,-9.6555,0;16.0442,-8.7894,0;22.1064,-5.2894,0;22.6064,-6.1555,0;17.4103,-9.1555,0;16.9103,-8.2894,0;21.2404,-5.7894,0;21.7404,-6.6555,0;18.2763,-8.6555,0;17.7763,-7.7894,0;20.3744,-6.2894,0;20.8744,-7.1555,0;19.1423,-8.1555,0;18.6423,-7.2894,0;19.5083,-6.7894,0;20.0083,-7.6555,0;12.3481,-15.3875,0;12.8481,-16.2535,0;11.982,-16.7535,0;11.482,-15.8875,0;7.567,-14.1064,0;8.433,-13.6064,0;9.433,-15.3385,0;8.567,-15.8385,0;8.067,-14.9724,0;9.134,-18.3205,0;
Duplicates	ChEBI180708_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180708_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180708_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180708_s0_p0.sdf