CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187515_s0_p0 (101932)

Formula C₄₄H₈₁O₉P

MW 785.09

InChIKey SFECMQWOFVWTKY-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 45

Unbranched_Chain 22

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.37

logP 11.8088

PSA 141.56

MR 228.415

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.24931

PM7_Total_Energy_ev -9335.27162

PM7_Electronic_Energy_ev -113671.33655

PM7_Dipole_Debye 4.22405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 837.73

PM7_COSMO_Volue_cubic_ang 1132.56

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 9.233

PM7_Global_Hardness_ev 4.6165

PM7_Global_Softness_ev 0.21661431820643345

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -1.154125

PM7_Electrophilicity_ev 2.6629180385573488

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-icosoxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O

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

InChI 1/C44H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-50-40-43(41-52-54(48,49)51-39-42(46)38-45)53-44(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,42-43,45-46H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-41H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C44H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-50-40-43(41-52-54(48,49)51-39-42(46)38-45)53-44(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,42-43,45-46H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-41H2,1-2H3,(H,48,49)/b8-6-,14-12-,22-18-,28-26-/t42-,43+/m0/s1

AuxInfo 1/1/N:11,10,18,15,21,7,22,5,23,13,24,3,25,1,26,12,27,2,28,29,30,4,31,14,32,6,33,8,34,16,35,19,36,20,37,17,38,39,41,40,42,43,44,9,47,48,45,46,49,51,52,53,50,54/E:(48,49)/F:11,10,18,15,21,7,22,5,23,13,24,3,25,1,26,12,27,2,28,29,30,4,31,14,32,6,33,8,34,16,35,19,36,20,37,17,38,39,41,40,42,43,44,9,47,48,45,49,46,51,52,53,50,54/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s11;s16;s17s19;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;;;;;s39s41;s40s42;d9;;s39;s43;;s9s44;s38s40;s41;s42;d46s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s44;s47;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-4,3.4641,0;-6.5,7.7942,0;-2,-3.4641,0;-25.5526,-1.4737,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.5,4.3301,0;-6,6.9282,0;-24.6865,-.9737,0;-5,5.1962,0;-5.5,6.0622,0;-23.8205,-.4737,0;-22.9545,.0263,0;-22.0885,.5263,0;-21.2224,1.0263,0;-20.3564,1.5263,0;-19.4904,2.0263,0;-18.6244,2.5263,0;-17.7583,3.0263,0;-16.8923,3.5263,0;-16.0263,4.0263,0;-15.1603,4.5263,0;-14.2942,5.0263,0;-13.4282,5.5263,0;-12.5622,6.0263,0;-11.6961,6.5263,0;-10.8301,7.0263,0;-9.9641,7.5263,0;-9.0981,8.0263,0;-1.9019,7.5622,0;-7.366,9.0263,0;-2.9019,9.2942,0;-5.634,10.0263,0;-2.4019,8.4282,0;-6.5,9.5263,0;-7.5,7.7942,0;-3.0359,11.5263,0;-1.4019,6.6962,0;-1.5359,8.9282,0;-4.4019,11.8923,0;-6,8.6603,0;-8.232,8.5263,0;-3.4019,10.1603,0;-4.768,10.5263,0;-3.9019,11.0263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-2.75,3.8971,0;.25,-3.8971,0;-4.25,3.0311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-25.8026,-1.0407,0;-25.3026,-1.9067,0;-25.9856,-1.7237,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.433,6.6782,0;-5.567,7.1782,0;-24.4365,-1.4067,0;-24.9365,-.5407,0;-4.567,5.4462,0;-5.433,4.9462,0;-5.933,5.8122,0;-5.067,6.3122,0;-23.5705,-.9067,0;-24.0705,-.0407,0;-22.7045,-.4067,0;-23.2045,.4593,0;-21.8385,.0933,0;-22.3385,.9593,0;-20.9724,.5933,0;-21.4724,1.4593,0;-20.1064,1.0933,0;-20.6064,1.9593,0;-19.2404,1.5933,0;-19.7404,2.4593,0;-18.3744,2.0933,0;-18.8744,2.9593,0;-17.5083,2.5933,0;-18.0083,3.4593,0;-16.6423,3.0933,0;-17.1423,3.9593,0;-15.7763,3.5933,0;-16.2763,4.4593,0;-14.9103,4.0933,0;-15.4103,4.9593,0;-14.0442,4.5933,0;-14.5442,5.4593,0;-13.1782,5.0933,0;-13.6782,5.9593,0;-12.3122,5.5933,0;-12.8122,6.4593,0;-11.4461,6.0933,0;-11.9461,6.9593,0;-10.5801,6.5933,0;-11.0801,7.4593,0;-9.7141,7.0933,0;-10.2141,7.9593,0;-8.8481,7.5933,0;-9.3481,8.4593,0;-2.3349,7.3122,0;-1.4689,7.8122,0;-7.616,9.4593,0;-7.116,8.5933,0;-2.4689,9.5442,0;-3.3349,9.0442,0;-5.384,9.5933,0;-5.884,10.4593,0;-2.8349,8.1782,0;-6.75,9.9593,0;-1.6519,6.2631,0;-1.1029,8.6782,0;-4.1519,12.3253,0;

Duplicates ChEBI187515_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187515_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187515_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187515_s0_p0.sdf

Formula	C₄₄H₈₁O₉P
MW	785.09
InChIKey	SFECMQWOFVWTKY-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	45
Unbranched_Chain	22
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.37
logP	11.8088
PSA	141.56
MR	228.415
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.24931
PM7_Total_Energy_ev	-9335.27162
PM7_Electronic_Energy_ev	-113671.33655
PM7_Dipole_Debye	4.22405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	837.73
PM7_COSMO_Volue_cubic_ang	1132.56
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	9.233
PM7_Global_Hardness_ev	4.6165
PM7_Global_Softness_ev	0.21661431820643345
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-1.154125
PM7_Electrophilicity_ev	2.6629180385573488
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-icosoxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C44H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-50-40-43(41-52-54(48,49)51-39-42(46)38-45)53-44(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,42-43,45-46H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-41H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C44H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-50-40-43(41-52-54(48,49)51-39-42(46)38-45)53-44(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,42-43,45-46H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-41H2,1-2H3,(H,48,49)/b8-6-,14-12-,22-18-,28-26-/t42-,43+/m0/s1
AuxInfo	1/1/N:11,10,18,15,21,7,22,5,23,13,24,3,25,1,26,12,27,2,28,29,30,4,31,14,32,6,33,8,34,16,35,19,36,20,37,17,38,39,41,40,42,43,44,9,47,48,45,46,49,51,52,53,50,54/E:(48,49)/F:11,10,18,15,21,7,22,5,23,13,24,3,25,1,26,12,27,2,28,29,30,4,31,14,32,6,33,8,34,16,35,19,36,20,37,17,38,39,41,40,42,43,44,9,47,48,45,49,46,51,52,53,50,54/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s11;s16;s17s19;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;;;;;s39s41;s40s42;d9;;s39;s43;;s9s44;s38s40;s41;s42;d46s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s44;s47;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-4,3.4641,0;-6.5,7.7942,0;-2,-3.4641,0;-25.5526,-1.4737,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.5,4.3301,0;-6,6.9282,0;-24.6865,-.9737,0;-5,5.1962,0;-5.5,6.0622,0;-23.8205,-.4737,0;-22.9545,.0263,0;-22.0885,.5263,0;-21.2224,1.0263,0;-20.3564,1.5263,0;-19.4904,2.0263,0;-18.6244,2.5263,0;-17.7583,3.0263,0;-16.8923,3.5263,0;-16.0263,4.0263,0;-15.1603,4.5263,0;-14.2942,5.0263,0;-13.4282,5.5263,0;-12.5622,6.0263,0;-11.6961,6.5263,0;-10.8301,7.0263,0;-9.9641,7.5263,0;-9.0981,8.0263,0;-1.9019,7.5622,0;-7.366,9.0263,0;-2.9019,9.2942,0;-5.634,10.0263,0;-2.4019,8.4282,0;-6.5,9.5263,0;-7.5,7.7942,0;-3.0359,11.5263,0;-1.4019,6.6962,0;-1.5359,8.9282,0;-4.4019,11.8923,0;-6,8.6603,0;-8.232,8.5263,0;-3.4019,10.1603,0;-4.768,10.5263,0;-3.9019,11.0263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-2.75,3.8971,0;.25,-3.8971,0;-4.25,3.0311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-25.8026,-1.0407,0;-25.3026,-1.9067,0;-25.9856,-1.7237,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.433,6.6782,0;-5.567,7.1782,0;-24.4365,-1.4067,0;-24.9365,-.5407,0;-4.567,5.4462,0;-5.433,4.9462,0;-5.933,5.8122,0;-5.067,6.3122,0;-23.5705,-.9067,0;-24.0705,-.0407,0;-22.7045,-.4067,0;-23.2045,.4593,0;-21.8385,.0933,0;-22.3385,.9593,0;-20.9724,.5933,0;-21.4724,1.4593,0;-20.1064,1.0933,0;-20.6064,1.9593,0;-19.2404,1.5933,0;-19.7404,2.4593,0;-18.3744,2.0933,0;-18.8744,2.9593,0;-17.5083,2.5933,0;-18.0083,3.4593,0;-16.6423,3.0933,0;-17.1423,3.9593,0;-15.7763,3.5933,0;-16.2763,4.4593,0;-14.9103,4.0933,0;-15.4103,4.9593,0;-14.0442,4.5933,0;-14.5442,5.4593,0;-13.1782,5.0933,0;-13.6782,5.9593,0;-12.3122,5.5933,0;-12.8122,6.4593,0;-11.4461,6.0933,0;-11.9461,6.9593,0;-10.5801,6.5933,0;-11.0801,7.4593,0;-9.7141,7.0933,0;-10.2141,7.9593,0;-8.8481,7.5933,0;-9.3481,8.4593,0;-2.3349,7.3122,0;-1.4689,7.8122,0;-7.616,9.4593,0;-7.116,8.5933,0;-2.4689,9.5442,0;-3.3349,9.0442,0;-5.384,9.5933,0;-5.884,10.4593,0;-2.8349,8.1782,0;-6.75,9.9593,0;-1.6519,6.2631,0;-1.1029,8.6782,0;-4.1519,12.3253,0;
Duplicates	ChEBI187515_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187515_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187515_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187515_s0_p0.sdf