CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186299 (100844)

Formula C₄₇H₈₇O₈P

MW 811.17

InChIKey NVTMJZUBJMUXTG-UFPPRFCCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 143

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 142

Rotat_Bonds 47

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 15.8

logP 14.5225

PSA 129.17

MR 241.263

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -566.83055

PM7_Total_Energy_ev -9491.90071

PM7_Electronic_Energy_ev -134816.68781

PM7_Dipole_Debye 3.23804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 763.09

PM7_COSMO_Volue_cubic_ang 1179.88

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 9.224

PM7_Global_Hardness_ev 4.612

PM7_Global_Softness_ev 0.2168256721595837

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.153

PM7_Electrophilicity_ev 2.698408607979185

OPENEYE_Name [(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-phosphonooxy-propyl] (~{Z})-docos-11-enoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C47H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,45H,3-11,13,15-17,19,22,24-44H2,1-2H3,(H2,50,51,52)/f/h50-51H

InChI_3D 1S/C47H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,45H,3-11,13,15-17,19,22,24-44H2,1-2H3,(H2,50,51,52)/b14-12-,20-18-,23-21-/t45-/m1/s1

AuxInfo 1/1/N:10,9,19,18,27,26,33,20,39,12,42,3,36,1,30,11,23,2,15,4,6,13,5,21,14,28,22,34,29,40,35,44,41,43,37,38,31,32,24,25,16,17,45,46,47,7,8,48,49,50,51,52,53,55,54,56/E:(50,51,52)/F:10,9,19,18,27,26,33,20,39,12,42,3,36,1,30,11,23,2,15,4,6,13,5,21,14,28,22,34,29,40,35,44,41,43,37,38,31,32,24,25,16,17,45,46,47,7,8,48,49,51,52,50,53,55,54,56/E:(50,51)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s37;s36s39;s38;s40s43;;;s45s46;d7;d8;;;;s7s45;s8s47;s46;d50s51s52s55;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.866,14.2321,0;13,14.7321,0;13.866,4.2321,0;11.5,2.5981,0;2,-5.1962,0;13,24.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,13.2321,0;13,15.7321,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13,23.7321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,12.2321,0;13,16.7321,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13,22.7321,0;2.5,2.5981,0;13.866,11.2321,0;13,17.7321,0;13.866,7.2321,0;8.5,2.5981,0;13,21.7321,0;3.5,2.5981,0;13.866,10.2321,0;13,18.7321,0;13.866,8.2321,0;7.5,2.5981,0;13,20.7321,0;4.5,2.5981,0;13.866,9.2321,0;13,19.7321,0;6.5,2.5981,0;5.5,2.5981,0;13,2.7321,0;13,.7321,0;13,1.7321,0;14.732,3.7321,0;12,3.4641,0;13,-2.2679,0;14,-1.2679,0;12,-1.2679,0;13,3.7321,0;12,1.7321,0;13,-.2679,0;13,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;14.299,14.4821,0;12.567,14.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.5,24.7321,0;12.5,24.7321,0;13,25.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.366,13.2321,0;14.366,13.2321,0;13.5,15.7321,0;12.5,15.7321,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;12.5,23.7321,0;13.5,23.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.366,12.2321,0;14.366,12.2321,0;13.5,16.7321,0;12.5,16.7321,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;12.5,22.7321,0;13.5,22.7321,0;2.5,2.0981,0;2.5,3.0981,0;13.366,11.2321,0;14.366,11.2321,0;13.5,17.7321,0;12.5,17.7321,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;12.5,21.7321,0;13.5,21.7321,0;3.5,2.0981,0;3.5,3.0981,0;13.366,10.2321,0;14.366,10.2321,0;13.5,18.7321,0;12.5,18.7321,0;14.366,8.2321,0;13.366,8.2321,0;7.5,3.0981,0;7.5,2.0981,0;12.5,20.7321,0;13.5,20.7321,0;4.5,2.0981,0;4.5,3.0981,0;13.366,9.2321,0;14.366,9.2321,0;13.5,19.7321,0;12.5,19.7321,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;13.5,2.7321,0;12.5,2.7321,0;12.5,.7321,0;13.5,.7321,0;13.5,1.7321,0;14.25,-1.701,0;11.75,-.8349,0;

Duplicates ChEBI186299

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186299.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186299.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186299.sdf

Formula	C₄₇H₈₇O₈P
MW	811.17
InChIKey	NVTMJZUBJMUXTG-UFPPRFCCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	143
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	142
Rotat_Bonds	47
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	15.8
logP	14.5225
PSA	129.17
MR	241.263
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-566.83055
PM7_Total_Energy_ev	-9491.90071
PM7_Electronic_Energy_ev	-134816.68781
PM7_Dipole_Debye	3.23804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	763.09
PM7_COSMO_Volue_cubic_ang	1179.88
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	9.224
PM7_Global_Hardness_ev	4.612
PM7_Global_Softness_ev	0.2168256721595837
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.153
PM7_Electrophilicity_ev	2.698408607979185
OPENEYE_Name	[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-phosphonooxy-propyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C47H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,45H,3-11,13,15-17,19,22,24-44H2,1-2H3,(H2,50,51,52)/f/h50-51H
InChI_3D	1S/C47H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,45H,3-11,13,15-17,19,22,24-44H2,1-2H3,(H2,50,51,52)/b14-12-,20-18-,23-21-/t45-/m1/s1
AuxInfo	1/1/N:10,9,19,18,27,26,33,20,39,12,42,3,36,1,30,11,23,2,15,4,6,13,5,21,14,28,22,34,29,40,35,44,41,43,37,38,31,32,24,25,16,17,45,46,47,7,8,48,49,50,51,52,53,55,54,56/E:(50,51,52)/F:10,9,19,18,27,26,33,20,39,12,42,3,36,1,30,11,23,2,15,4,6,13,5,21,14,28,22,34,29,40,35,44,41,43,37,38,31,32,24,25,16,17,45,46,47,7,8,48,49,51,52,50,53,55,54,56/E:(50,51)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s37;s36s39;s38;s40s43;;;s45s46;d7;d8;;;;s7s45;s8s47;s46;d50s51s52s55;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.866,14.2321,0;13,14.7321,0;13.866,4.2321,0;11.5,2.5981,0;2,-5.1962,0;13,24.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,13.2321,0;13,15.7321,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13,23.7321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,12.2321,0;13,16.7321,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13,22.7321,0;2.5,2.5981,0;13.866,11.2321,0;13,17.7321,0;13.866,7.2321,0;8.5,2.5981,0;13,21.7321,0;3.5,2.5981,0;13.866,10.2321,0;13,18.7321,0;13.866,8.2321,0;7.5,2.5981,0;13,20.7321,0;4.5,2.5981,0;13.866,9.2321,0;13,19.7321,0;6.5,2.5981,0;5.5,2.5981,0;13,2.7321,0;13,.7321,0;13,1.7321,0;14.732,3.7321,0;12,3.4641,0;13,-2.2679,0;14,-1.2679,0;12,-1.2679,0;13,3.7321,0;12,1.7321,0;13,-.2679,0;13,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;14.299,14.4821,0;12.567,14.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.5,24.7321,0;12.5,24.7321,0;13,25.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.366,13.2321,0;14.366,13.2321,0;13.5,15.7321,0;12.5,15.7321,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;12.5,23.7321,0;13.5,23.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.366,12.2321,0;14.366,12.2321,0;13.5,16.7321,0;12.5,16.7321,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;12.5,22.7321,0;13.5,22.7321,0;2.5,2.0981,0;2.5,3.0981,0;13.366,11.2321,0;14.366,11.2321,0;13.5,17.7321,0;12.5,17.7321,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;12.5,21.7321,0;13.5,21.7321,0;3.5,2.0981,0;3.5,3.0981,0;13.366,10.2321,0;14.366,10.2321,0;13.5,18.7321,0;12.5,18.7321,0;14.366,8.2321,0;13.366,8.2321,0;7.5,3.0981,0;7.5,2.0981,0;12.5,20.7321,0;13.5,20.7321,0;4.5,2.0981,0;4.5,3.0981,0;13.366,9.2321,0;14.366,9.2321,0;13.5,19.7321,0;12.5,19.7321,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;13.5,2.7321,0;12.5,2.7321,0;12.5,.7321,0;13.5,.7321,0;13.5,1.7321,0;14.25,-1.701,0;11.75,-.8349,0;
Duplicates	ChEBI186299
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186299.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186299.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186299.sdf