CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186724 (101224)

Formula C₄₃H₇₉O₇P

MW 739.07

InChIKey KEWJNGITRMVSAJ-XAIUAXLWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 42

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 14.15

logP 13.2115

PSA 112.1

MR 221.361

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.7009

PM7_Total_Energy_ev -8595.73474

PM7_Electronic_Energy_ev -103233.80068

PM7_Dipole_Debye 5.15065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 807.31

PM7_COSMO_Volue_cubic_ang 1065.11

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.293563450099141

OPENEYE_Name [(1~{R})-1-(octadecoxymethyl)-2-phosphonooxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

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

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C43H79O7P/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/h11,13,17,19,22-23,26,28,42H,3-10,12,14-16,18,20-21,24-25,27,29-41H2,1-2H3,(H2,45,46,47)/f/h45-46H

InChI_3D 1S/C43H79O7P/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/h11,13,17,19,22-23,26,28,42H,3-10,12,14-16,18,20-21,24-25,27,29-41H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-,23-22-,28-26-/t42-/m1/s1

AuxInfo 1/1/N:10,11,18,19,23,24,20,26,15,27,7,28,5,29,13,30,3,31,1,32,12,2,4,14,33,6,34,8,35,16,36,21,37,25,38,22,39,17,40,41,42,43,9,44,45,46,47,49,50,48,51/E:(45,46,47)/F:10,11,18,19,23,24,20,26,15,27,7,28,5,29,13,30,3,31,1,32,12,2,4,14,33,6,34,8,35,16,36,21,37,25,38,22,39,17,40,41,42,43,9,44,46,47,45,49,50,48,51/E:(45,46)/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15;s16;s17;s18s20;s19;s21s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;;;s41s42;d9;;;;s9s43;s40s41;s42;d45s46s47s50;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;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-7,8.6603,0;-.5,-6.0622,0;-24.3205,.3923,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4.5,4.3301,0;-6.5,7.7942,0;-1,-5.1962,0;-23.4545,.8923,0;-2,-3.4641,0;-5,5.1962,0;-6,6.9282,0;-1.5,-4.3301,0;-22.5885,1.3923,0;-5.5,6.0622,0;-21.7224,1.8923,0;-20.8564,2.3923,0;-19.9904,2.8923,0;-19.1244,3.3923,0;-18.2583,3.8923,0;-17.3923,4.3923,0;-16.5263,4.8923,0;-15.6603,5.3923,0;-14.7942,5.8923,0;-13.9282,6.3923,0;-13.0622,6.8923,0;-12.1962,7.3923,0;-11.3301,7.8923,0;-10.4641,8.3923,0;-9.5981,8.8923,0;-7.866,9.8923,0;-6.134,10.8923,0;-7,10.3923,0;-8,8.6603,0;-3.5359,12.3923,0;-4.9019,12.7583,0;-3.9019,11.0263,0;-6.5,9.5263,0;-8.7321,9.3923,0;-5.268,11.3923,0;-4.4019,11.8923,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-3.5,-1.7321,0;-4.25,3.0311,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-24.5705,.8253,0;-24.0705,-.0407,0;-24.7535,.1423,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.933,7.5442,0;-6.067,8.0442,0;-1.433,-5.4462,0;-.567,-4.9462,0;-23.2045,.4593,0;-23.7045,1.3253,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.433,6.6782,0;-5.567,7.1782,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-22.3385,.9593,0;-22.8385,1.8253,0;-5.067,6.3122,0;-5.933,5.8122,0;-21.4724,1.4593,0;-21.9724,2.3253,0;-20.6064,1.9593,0;-21.1064,2.8253,0;-19.7404,2.4593,0;-20.2404,3.3253,0;-18.8744,2.9593,0;-19.3744,3.8253,0;-18.0083,3.4593,0;-18.5083,4.3253,0;-17.1423,3.9593,0;-17.6423,4.8253,0;-16.2763,4.4593,0;-16.7763,5.3253,0;-15.4103,4.9593,0;-15.9103,5.8253,0;-14.5442,5.4593,0;-15.0442,6.3253,0;-13.6782,5.9593,0;-14.1782,6.8253,0;-12.8122,6.4593,0;-13.3122,7.3253,0;-11.9462,6.9593,0;-12.4462,7.8253,0;-11.0801,7.4593,0;-11.5801,8.3253,0;-10.2141,7.9593,0;-10.7141,8.8253,0;-9.3481,8.4593,0;-9.8481,9.3253,0;-8.116,10.3253,0;-7.616,9.4593,0;-5.884,10.4593,0;-6.384,11.3253,0;-7.25,10.8253,0;-4.6519,13.1913,0;-4.1519,10.5933,0;

Duplicates ChEBI186724

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186724.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186724.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186724.sdf

Formula	C₄₃H₇₉O₇P
MW	739.07
InChIKey	KEWJNGITRMVSAJ-XAIUAXLWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	42
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	14.15
logP	13.2115
PSA	112.1
MR	221.361
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.7009
PM7_Total_Energy_ev	-8595.73474
PM7_Electronic_Energy_ev	-103233.80068
PM7_Dipole_Debye	5.15065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	807.31
PM7_COSMO_Volue_cubic_ang	1065.11
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.293563450099141
OPENEYE_Name	[(1~{R})-1-(octadecoxymethyl)-2-phosphonooxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C43H79O7P/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/h11,13,17,19,22-23,26,28,42H,3-10,12,14-16,18,20-21,24-25,27,29-41H2,1-2H3,(H2,45,46,47)/f/h45-46H
InChI_3D	1S/C43H79O7P/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/h11,13,17,19,22-23,26,28,42H,3-10,12,14-16,18,20-21,24-25,27,29-41H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-,23-22-,28-26-/t42-/m1/s1
AuxInfo	1/1/N:10,11,18,19,23,24,20,26,15,27,7,28,5,29,13,30,3,31,1,32,12,2,4,14,33,6,34,8,35,16,36,21,37,25,38,22,39,17,40,41,42,43,9,44,45,46,47,49,50,48,51/E:(45,46,47)/F:10,11,18,19,23,24,20,26,15,27,7,28,5,29,13,30,3,31,1,32,12,2,4,14,33,6,34,8,35,16,36,21,37,25,38,22,39,17,40,41,42,43,9,44,46,47,45,49,50,48,51/E:(45,46)/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15;s16;s17;s18s20;s19;s21s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;;;s41s42;d9;;;;s9s43;s40s41;s42;d45s46s47s50;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;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-7,8.6603,0;-.5,-6.0622,0;-24.3205,.3923,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4.5,4.3301,0;-6.5,7.7942,0;-1,-5.1962,0;-23.4545,.8923,0;-2,-3.4641,0;-5,5.1962,0;-6,6.9282,0;-1.5,-4.3301,0;-22.5885,1.3923,0;-5.5,6.0622,0;-21.7224,1.8923,0;-20.8564,2.3923,0;-19.9904,2.8923,0;-19.1244,3.3923,0;-18.2583,3.8923,0;-17.3923,4.3923,0;-16.5263,4.8923,0;-15.6603,5.3923,0;-14.7942,5.8923,0;-13.9282,6.3923,0;-13.0622,6.8923,0;-12.1962,7.3923,0;-11.3301,7.8923,0;-10.4641,8.3923,0;-9.5981,8.8923,0;-7.866,9.8923,0;-6.134,10.8923,0;-7,10.3923,0;-8,8.6603,0;-3.5359,12.3923,0;-4.9019,12.7583,0;-3.9019,11.0263,0;-6.5,9.5263,0;-8.7321,9.3923,0;-5.268,11.3923,0;-4.4019,11.8923,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-3.5,-1.7321,0;-4.25,3.0311,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-24.5705,.8253,0;-24.0705,-.0407,0;-24.7535,.1423,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.933,7.5442,0;-6.067,8.0442,0;-1.433,-5.4462,0;-.567,-4.9462,0;-23.2045,.4593,0;-23.7045,1.3253,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.433,6.6782,0;-5.567,7.1782,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-22.3385,.9593,0;-22.8385,1.8253,0;-5.067,6.3122,0;-5.933,5.8122,0;-21.4724,1.4593,0;-21.9724,2.3253,0;-20.6064,1.9593,0;-21.1064,2.8253,0;-19.7404,2.4593,0;-20.2404,3.3253,0;-18.8744,2.9593,0;-19.3744,3.8253,0;-18.0083,3.4593,0;-18.5083,4.3253,0;-17.1423,3.9593,0;-17.6423,4.8253,0;-16.2763,4.4593,0;-16.7763,5.3253,0;-15.4103,4.9593,0;-15.9103,5.8253,0;-14.5442,5.4593,0;-15.0442,6.3253,0;-13.6782,5.9593,0;-14.1782,6.8253,0;-12.8122,6.4593,0;-13.3122,7.3253,0;-11.9462,6.9593,0;-12.4462,7.8253,0;-11.0801,7.4593,0;-11.5801,8.3253,0;-10.2141,7.9593,0;-10.7141,8.8253,0;-9.3481,8.4593,0;-9.8481,9.3253,0;-8.116,10.3253,0;-7.616,9.4593,0;-5.884,10.4593,0;-6.384,11.3253,0;-7.25,10.8253,0;-4.6519,13.1913,0;-4.1519,10.5933,0;
Duplicates	ChEBI186724
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186724.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186724.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186724.sdf