CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186363_s0 (100900)

Formula C₄₅H₈₃O₁₀P

MW 815.12

InChIKey PHGNVBDFBFBKJO-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 138

Rotat_Bonds 47

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 12.53

logP 11.9495

PSA 158.63

MR 233.896

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -620.35696

PM7_Total_Energy_ev -9781.8716

PM7_Electronic_Energy_ev -131313.57443

PM7_Dipole_Debye 4.90373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.7

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 791.19

PM7_COSMO_Volue_cubic_ang 1154.31

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 9.7

PM7_Energy_Gap_ev 9.352

PM7_Global_Hardness_ev 4.676

PM7_Global_Softness_ev 0.21385799828913601

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -1.169

PM7_Electrophilicity_ev 2.698949529512404

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-heptadec-9-enoyl]oxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCC(CO)O

Canonical_SMILES CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C45H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,42-43,46-47H,3-10,12,14-15,20-41H2,1-2H3,(H,50,51)/f/h50H

InChI_3D 1S/C45H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,42-43,46-47H,3-10,12,14-15,20-41H2,1-2H3,(H,50,51)/b13-11-,18-16-,19-17-/t42-,43+/m0/s1

AuxInfo 1/1/N:9,10,18,19,26,27,20,33,12,29,3,22,1,14,11,5,2,6,4,13,21,28,34,15,37,23,39,30,38,35,36,31,32,24,25,16,17,40,42,41,43,44,45,7,8,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:9,10,18,19,26,27,20,33,12,29,3,22,1,14,11,5,2,6,4,13,21,28,34,15,37,23,39,30,38,35,36,31,32,24,25,16,17,40,42,41,43,44,45,7,8,49,50,46,47,51,48,52,54,55,53,56/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s29;s28;s30s31;s32;s34;s36;s37s38;;;;;s40s42;s41s43;d7;d8;;s40;s44;;s7s41;s8s45;s42;s43;d48s51s54s55;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;s45;s49;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13,12.7321,0;13.866,12.2321,0;13.866,4.2321,0;11.5,2.5981,0;2,-5.1962,0;13,19.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13,13.7321,0;13.866,11.2321,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13,18.7321,0;.5,-2.5981,0;1.5,2.5981,0;13,14.7321,0;13.866,10.2321,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13,17.7321,0;2.5,2.5981,0;13,15.7321,0;13.866,9.2321,0;13.866,7.2321,0;8.5,2.5981,0;13,16.7321,0;3.5,2.5981,0;13.866,8.2321,0;7.5,2.5981,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;9,-1.2679,0;13,2.7321,0;11,-1.2679,0;13,.7321,0;10,-1.2679,0;13,1.7321,0;14.732,3.7321,0;12,3.4641,0;13,-2.2679,0;8,-1.2679,0;10,-2.2679,0;14,-1.2679,0;13,3.7321,0;12,1.7321,0;12,-1.2679,0;13,-.2679,0;13,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;12.567,12.4821,0;14.299,12.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.5,19.7321,0;12.5,19.7321,0;13,20.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.5,13.7321,0;12.5,13.7321,0;13.366,11.2321,0;14.366,11.2321,0;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;12.5,18.7321,0;13.5,18.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.5,14.7321,0;12.5,14.7321,0;13.366,10.2321,0;14.366,10.2321,0;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;12.5,17.7321,0;13.5,17.7321,0;2.5,2.0981,0;2.5,3.0981,0;13.5,15.7321,0;12.5,15.7321,0;13.366,9.2321,0;14.366,9.2321,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;12.5,16.7321,0;13.5,16.7321,0;3.5,2.0981,0;3.5,3.0981,0;13.366,8.2321,0;14.366,8.2321,0;7.5,3.0981,0;7.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;9,-.7679,0;9,-1.7679,0;13.5,2.7321,0;12.5,2.7321,0;11,-1.7679,0;11,-.7679,0;12.5,.7321,0;13.5,.7321,0;10,-.7679,0;13.5,1.7321,0;7.75,-.8349,0;9.567,-2.5179,0;14.25,-1.701,0;

Duplicates ChEBI186363_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186363_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186363_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186363_s0.sdf

Formula	C₄₅H₈₃O₁₀P
MW	815.12
InChIKey	PHGNVBDFBFBKJO-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	138
Rotat_Bonds	47
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	12.53
logP	11.9495
PSA	158.63
MR	233.896
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-620.35696
PM7_Total_Energy_ev	-9781.8716
PM7_Electronic_Energy_ev	-131313.57443
PM7_Dipole_Debye	4.90373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.7
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	791.19
PM7_COSMO_Volue_cubic_ang	1154.31
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	9.7
PM7_Energy_Gap_ev	9.352
PM7_Global_Hardness_ev	4.676
PM7_Global_Softness_ev	0.21385799828913601
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-1.169
PM7_Electrophilicity_ev	2.698949529512404
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-heptadec-9-enoyl]oxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C45H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,42-43,46-47H,3-10,12,14-15,20-41H2,1-2H3,(H,50,51)/f/h50H
InChI_3D	1S/C45H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,42-43,46-47H,3-10,12,14-15,20-41H2,1-2H3,(H,50,51)/b13-11-,18-16-,19-17-/t42-,43+/m0/s1
AuxInfo	1/1/N:9,10,18,19,26,27,20,33,12,29,3,22,1,14,11,5,2,6,4,13,21,28,34,15,37,23,39,30,38,35,36,31,32,24,25,16,17,40,42,41,43,44,45,7,8,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:9,10,18,19,26,27,20,33,12,29,3,22,1,14,11,5,2,6,4,13,21,28,34,15,37,23,39,30,38,35,36,31,32,24,25,16,17,40,42,41,43,44,45,7,8,49,50,46,47,51,48,52,54,55,53,56/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s29;s28;s30s31;s32;s34;s36;s37s38;;;;;s40s42;s41s43;d7;d8;;s40;s44;;s7s41;s8s45;s42;s43;d48s51s54s55;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;s45;s49;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13,12.7321,0;13.866,12.2321,0;13.866,4.2321,0;11.5,2.5981,0;2,-5.1962,0;13,19.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13,13.7321,0;13.866,11.2321,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13,18.7321,0;.5,-2.5981,0;1.5,2.5981,0;13,14.7321,0;13.866,10.2321,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13,17.7321,0;2.5,2.5981,0;13,15.7321,0;13.866,9.2321,0;13.866,7.2321,0;8.5,2.5981,0;13,16.7321,0;3.5,2.5981,0;13.866,8.2321,0;7.5,2.5981,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;9,-1.2679,0;13,2.7321,0;11,-1.2679,0;13,.7321,0;10,-1.2679,0;13,1.7321,0;14.732,3.7321,0;12,3.4641,0;13,-2.2679,0;8,-1.2679,0;10,-2.2679,0;14,-1.2679,0;13,3.7321,0;12,1.7321,0;12,-1.2679,0;13,-.2679,0;13,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;12.567,12.4821,0;14.299,12.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.5,19.7321,0;12.5,19.7321,0;13,20.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.5,13.7321,0;12.5,13.7321,0;13.366,11.2321,0;14.366,11.2321,0;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;12.5,18.7321,0;13.5,18.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.5,14.7321,0;12.5,14.7321,0;13.366,10.2321,0;14.366,10.2321,0;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;12.5,17.7321,0;13.5,17.7321,0;2.5,2.0981,0;2.5,3.0981,0;13.5,15.7321,0;12.5,15.7321,0;13.366,9.2321,0;14.366,9.2321,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;12.5,16.7321,0;13.5,16.7321,0;3.5,2.0981,0;3.5,3.0981,0;13.366,8.2321,0;14.366,8.2321,0;7.5,3.0981,0;7.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;9,-.7679,0;9,-1.7679,0;13.5,2.7321,0;12.5,2.7321,0;11,-1.7679,0;11,-.7679,0;12.5,.7321,0;13.5,.7321,0;10,-.7679,0;13.5,1.7321,0;7.75,-.8349,0;9.567,-2.5179,0;14.25,-1.701,0;
Duplicates	ChEBI186363_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186363_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186363_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186363_s0.sdf