CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185167 (99826)

Formula C₄₃H₈₅O₇P

MW 745.11

InChIKey ZGSZGAIXTBZRTP-XAIUAXLWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 135

Rotat_Bonds 45

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 16.11

logP 13.8835

PSA 112.1

MR 222.783

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -550.95007

PM7_Total_Energy_ev -8679.11301

PM7_Electronic_Energy_ev -109303.00822

PM7_Dipole_Debye 1.5783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 781.35

PM7_COSMO_Volue_cubic_ang 1092.19

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 9.127

PM7_Global_Hardness_ev 4.5635

PM7_Global_Softness_ev 0.21913005368686314

PM7_Chemical_Potential_ev -4.9665

PM7_Electronigativity_ev 4.9665

PM7_Back_Donation_Energy_ev -1.140875

PM7_Electrophilicity_ev 2.702544346444615

OPENEYE_Name [(1~{R})-1-(octadecoxymethyl)-2-phosphonooxy-ethyl] (~{Z})-docos-11-enoate

SMILES C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)COP(=O)(O)O

InChI 1/C43H85O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,42H,3-20,23-41H2,1-2H3,(H2,45,46,47)/f/h45-46H

InChI_3D 1S/C43H85O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,42H,3-20,23-41H2,1-2H3,(H2,45,46,47)/b22-21-/t42-/m1/s1

AuxInfo 1/1/N:4,5,9,10,14,15,19,20,24,25,27,28,22,29,17,30,12,31,7,32,2,1,6,11,33,16,34,21,35,26,36,23,37,18,38,13,39,8,40,41,42,43,3,44,45,46,47,49,50,48,51/E:(45,46,47)/F:4,5,9,10,14,15,19,20,24,25,27,28,22,29,17,30,12,31,7,32,2,1,6,11,33,16,34,21,35,26,36,23,37,18,38,13,39,8,40,41,42,43,3,44,46,47,45,49,50,48,51/E:(45,46)/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s25;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;;;s41s42;d3;;;;s3s43;s40s41;s42;d45s46s47s50;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;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;s46;s47;/rC:;-.5,-.866,0;-5,8.6603,0;4.5,-9.5263,0;-22.3205,.3923,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;4,-8.6603,0;-21.4545,.8923,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;3.5,-7.7942,0;-20.5885,1.3923,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;3,-6.9282,0;-19.7224,1.8923,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-18.8564,2.3923,0;-2.5,4.3301,0;2,-5.1962,0;-17.9904,2.8923,0;-17.1244,3.3923,0;-16.2583,3.8923,0;-15.3923,4.3923,0;-14.5263,4.8923,0;-13.6603,5.3923,0;-12.7942,5.8923,0;-11.9282,6.3923,0;-11.0622,6.8923,0;-10.1962,7.3923,0;-9.3301,7.8923,0;-8.4641,8.3923,0;-7.5981,8.8923,0;-5.866,9.8923,0;-4.134,10.8923,0;-5,10.3923,0;-6,8.6603,0;-1.5359,12.3923,0;-2.9019,12.7583,0;-1.9019,11.0263,0;-4.5,9.5263,0;-6.7321,9.3923,0;-3.268,11.3923,0;-2.4019,11.8923,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-22.5705,.8253,0;-22.0705,-.0407,0;-22.7535,.1423,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-4.933,7.5442,0;-4.067,8.0442,0;3.567,-8.9103,0;4.433,-8.4103,0;-21.2045,.4593,0;-21.7045,1.3253,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-4.433,6.6782,0;-3.567,7.1782,0;3.067,-8.0442,0;3.933,-7.5442,0;-20.3385,.9593,0;-20.8385,1.8253,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.933,5.8122,0;-3.067,6.3122,0;2.567,-7.1782,0;3.433,-6.6782,0;-19.4724,1.4593,0;-19.9724,2.3253,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;-3.433,4.9462,0;-2.567,5.4462,0;2.067,-6.3122,0;2.933,-5.8122,0;-18.6064,1.9593,0;-19.1064,2.8253,0;-2.067,4.5801,0;-2.933,4.0801,0;2.433,-4.9462,0;1.567,-5.4462,0;-17.7404,2.4593,0;-18.2404,3.3253,0;-16.8744,2.9593,0;-17.3744,3.8253,0;-16.0083,3.4593,0;-16.5083,4.3253,0;-15.1423,3.9593,0;-15.6423,4.8253,0;-14.2763,4.4593,0;-14.7763,5.3253,0;-13.4103,4.9593,0;-13.9103,5.8253,0;-12.5442,5.4593,0;-13.0442,6.3253,0;-11.6782,5.9593,0;-12.1782,6.8253,0;-10.8122,6.4593,0;-11.3122,7.3253,0;-9.9462,6.9593,0;-10.4462,7.8253,0;-9.0801,7.4593,0;-9.5801,8.3253,0;-8.2141,7.9593,0;-8.7141,8.8253,0;-7.3481,8.4593,0;-7.8481,9.3253,0;-6.116,10.3253,0;-5.616,9.4593,0;-3.884,10.4593,0;-4.384,11.3253,0;-5.25,10.8253,0;-2.6519,13.1913,0;-2.1519,10.5933,0;

Duplicates ChEBI185167

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185167.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185167.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185167.sdf

Formula	C₄₃H₈₅O₇P
MW	745.11
InChIKey	ZGSZGAIXTBZRTP-XAIUAXLWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	135
Rotat_Bonds	45
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	16.11
logP	13.8835
PSA	112.1
MR	222.783
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-550.95007
PM7_Total_Energy_ev	-8679.11301
PM7_Electronic_Energy_ev	-109303.00822
PM7_Dipole_Debye	1.5783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	781.35
PM7_COSMO_Volue_cubic_ang	1092.19
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	9.127
PM7_Global_Hardness_ev	4.5635
PM7_Global_Softness_ev	0.21913005368686314
PM7_Chemical_Potential_ev	-4.9665
PM7_Electronigativity_ev	4.9665
PM7_Back_Donation_Energy_ev	-1.140875
PM7_Electrophilicity_ev	2.702544346444615
OPENEYE_Name	[(1~{R})-1-(octadecoxymethyl)-2-phosphonooxy-ethyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)COP(=O)(O)O
InChI	1/C43H85O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,42H,3-20,23-41H2,1-2H3,(H2,45,46,47)/f/h45-46H
InChI_3D	1S/C43H85O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,42H,3-20,23-41H2,1-2H3,(H2,45,46,47)/b22-21-/t42-/m1/s1
AuxInfo	1/1/N:4,5,9,10,14,15,19,20,24,25,27,28,22,29,17,30,12,31,7,32,2,1,6,11,33,16,34,21,35,26,36,23,37,18,38,13,39,8,40,41,42,43,3,44,45,46,47,49,50,48,51/E:(45,46,47)/F:4,5,9,10,14,15,19,20,24,25,27,28,22,29,17,30,12,31,7,32,2,1,6,11,33,16,34,21,35,26,36,23,37,18,38,13,39,8,40,41,42,43,3,44,46,47,45,49,50,48,51/E:(45,46)/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s25;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;;;s41s42;d3;;;;s3s43;s40s41;s42;d45s46s47s50;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;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;s46;s47;/rC:;-.5,-.866,0;-5,8.6603,0;4.5,-9.5263,0;-22.3205,.3923,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;4,-8.6603,0;-21.4545,.8923,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;3.5,-7.7942,0;-20.5885,1.3923,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;3,-6.9282,0;-19.7224,1.8923,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-18.8564,2.3923,0;-2.5,4.3301,0;2,-5.1962,0;-17.9904,2.8923,0;-17.1244,3.3923,0;-16.2583,3.8923,0;-15.3923,4.3923,0;-14.5263,4.8923,0;-13.6603,5.3923,0;-12.7942,5.8923,0;-11.9282,6.3923,0;-11.0622,6.8923,0;-10.1962,7.3923,0;-9.3301,7.8923,0;-8.4641,8.3923,0;-7.5981,8.8923,0;-5.866,9.8923,0;-4.134,10.8923,0;-5,10.3923,0;-6,8.6603,0;-1.5359,12.3923,0;-2.9019,12.7583,0;-1.9019,11.0263,0;-4.5,9.5263,0;-6.7321,9.3923,0;-3.268,11.3923,0;-2.4019,11.8923,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-22.5705,.8253,0;-22.0705,-.0407,0;-22.7535,.1423,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-4.933,7.5442,0;-4.067,8.0442,0;3.567,-8.9103,0;4.433,-8.4103,0;-21.2045,.4593,0;-21.7045,1.3253,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-4.433,6.6782,0;-3.567,7.1782,0;3.067,-8.0442,0;3.933,-7.5442,0;-20.3385,.9593,0;-20.8385,1.8253,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.933,5.8122,0;-3.067,6.3122,0;2.567,-7.1782,0;3.433,-6.6782,0;-19.4724,1.4593,0;-19.9724,2.3253,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;-3.433,4.9462,0;-2.567,5.4462,0;2.067,-6.3122,0;2.933,-5.8122,0;-18.6064,1.9593,0;-19.1064,2.8253,0;-2.067,4.5801,0;-2.933,4.0801,0;2.433,-4.9462,0;1.567,-5.4462,0;-17.7404,2.4593,0;-18.2404,3.3253,0;-16.8744,2.9593,0;-17.3744,3.8253,0;-16.0083,3.4593,0;-16.5083,4.3253,0;-15.1423,3.9593,0;-15.6423,4.8253,0;-14.2763,4.4593,0;-14.7763,5.3253,0;-13.4103,4.9593,0;-13.9103,5.8253,0;-12.5442,5.4593,0;-13.0442,6.3253,0;-11.6782,5.9593,0;-12.1782,6.8253,0;-10.8122,6.4593,0;-11.3122,7.3253,0;-9.9462,6.9593,0;-10.4462,7.8253,0;-9.0801,7.4593,0;-9.5801,8.3253,0;-8.2141,7.9593,0;-8.7141,8.8253,0;-7.3481,8.4593,0;-7.8481,9.3253,0;-6.116,10.3253,0;-5.616,9.4593,0;-3.884,10.4593,0;-4.384,11.3253,0;-5.25,10.8253,0;-2.6519,13.1913,0;-2.1519,10.5933,0;
Duplicates	ChEBI185167
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185167.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185167.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185167.sdf