CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185914_s0 (100498)

Formula C₄₁H₇₁O₁₀P

MW 754.98

InChIKey IEJRFWJHNGWRLU-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 41

Unbranched_Chain 17

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 9.25

logP 9.9411

PSA 158.63

MR 213.72

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -553.01519

PM7_Total_Energy_ev -9126.58825

PM7_Electronic_Energy_ev -119187.24151

PM7_Dipole_Debye 1.2921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 672.56

PM7_COSMO_Volue_cubic_ang 1081.58

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 9.034

PM7_Global_Hardness_ev 4.517

PM7_Global_Softness_ev 0.22138587558113793

PM7_Chemical_Potential_ev -5.145

PM7_Electronigativity_ev 5.145

PM7_Back_Donation_Energy_ev -1.12925

PM7_Electrophilicity_ev 2.9301555235775956

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

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

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

InChI 1/C41H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,23,25,38-39,42-43H,3-4,6,8-10,12,14-15,20-22,24,26-37H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C41H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,23,25,38-39,42-43H,3-4,6,8-10,12,14-15,20-22,24,26-37H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-16-,19-17-,25-23-/t38-,39+/m0/s1

AuxInfo 1/1/N:13,14,18,24,7,30,5,34,16,31,3,26,1,20,15,9,2,10,4,21,17,27,6,32,8,35,19,33,25,28,29,22,23,36,38,37,39,40,41,11,12,45,46,42,43,44,47,48,50,51,49,52/E:(46,47)/F:13,14,18,24,7,30,5,34,16,31,3,26,1,20,15,9,2,10,4,21,17,27,6,32,8,35,19,33,25,28,29,22,23,36,38,37,39,40,41,11,12,45,46,42,43,47,44,48,50,51,49,52/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20;s21;s22;s23s25;s24;s26;s27;s28;s30s31;s32s33;;;;;s36s38;s37s39;d11;d12;;s36;s40;;s11s37;s12s41;s38;s39;d44s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s41;s45;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;8.5,13.5981,0;9.366,13.0981,0;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;8.5,20.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;8.5,14.5981,0;9.366,12.0981,0;9.366,6.0981,0;6,3.4641,0;8.5,19.5981,0;4,3.4641,0;8.5,15.5981,0;9.366,11.0981,0;9.366,7.0981,0;5,3.4641,0;8.5,18.5981,0;8.5,16.5981,0;9.366,10.0981,0;9.366,8.0981,0;8.5,17.5981,0;9.366,9.0981,0;4.5,-.4019,0;8.5,3.5981,0;6.5,-.4019,0;8.5,1.5981,0;5.5,-.4019,0;8.5,2.5981,0;10.232,4.5981,0;7.5,4.3301,0;8.5,-1.4019,0;3.5,-.4019,0;5.5,-1.4019,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;8.067,13.3481,0;9.799,13.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9,20.5981,0;8,20.5981,0;8.5,21.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9,14.5981,0;8,14.5981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8,19.5981,0;9,19.5981,0;4,2.9641,0;4,3.9641,0;9,15.5981,0;8,15.5981,0;8.866,11.0981,0;9.866,11.0981,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8,18.5981,0;9,18.5981,0;9,16.5981,0;8,16.5981,0;8.866,10.0981,0;9.866,10.0981,0;9.866,8.0981,0;8.866,8.0981,0;8,17.5981,0;9,17.5981,0;8.866,9.0981,0;9.866,9.0981,0;4.5,.0981,0;4.5,-.9019,0;9,3.5981,0;8,3.5981,0;6.5,-.9019,0;6.5,.0981,0;8,1.5981,0;9,1.5981,0;5.5,.0981,0;9,2.5981,0;3.25,.0311,0;5.067,-1.6519,0;9.75,-.8349,0;

Duplicates ChEBI185914_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185914_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185914_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185914_s0.sdf

Formula	C₄₁H₇₁O₁₀P
MW	754.98
InChIKey	IEJRFWJHNGWRLU-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	41
Unbranched_Chain	17
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	9.25
logP	9.9411
PSA	158.63
MR	213.72
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-553.01519
PM7_Total_Energy_ev	-9126.58825
PM7_Electronic_Energy_ev	-119187.24151
PM7_Dipole_Debye	1.2921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	672.56
PM7_COSMO_Volue_cubic_ang	1081.58
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	9.034
PM7_Global_Hardness_ev	4.517
PM7_Global_Softness_ev	0.22138587558113793
PM7_Chemical_Potential_ev	-5.145
PM7_Electronigativity_ev	5.145
PM7_Back_Donation_Energy_ev	-1.12925
PM7_Electrophilicity_ev	2.9301555235775956
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-heptadec-9-enoyl]oxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C41H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,23,25,38-39,42-43H,3-4,6,8-10,12,14-15,20-22,24,26-37H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C41H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,23,25,38-39,42-43H,3-4,6,8-10,12,14-15,20-22,24,26-37H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-16-,19-17-,25-23-/t38-,39+/m0/s1
AuxInfo	1/1/N:13,14,18,24,7,30,5,34,16,31,3,26,1,20,15,9,2,10,4,21,17,27,6,32,8,35,19,33,25,28,29,22,23,36,38,37,39,40,41,11,12,45,46,42,43,44,47,48,50,51,49,52/E:(46,47)/F:13,14,18,24,7,30,5,34,16,31,3,26,1,20,15,9,2,10,4,21,17,27,6,32,8,35,19,33,25,28,29,22,23,36,38,37,39,40,41,11,12,45,46,42,43,47,44,48,50,51,49,52/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20;s21;s22;s23s25;s24;s26;s27;s28;s30s31;s32s33;;;;;s36s38;s37s39;d11;d12;;s36;s40;;s11s37;s12s41;s38;s39;d44s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s41;s45;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;8.5,13.5981,0;9.366,13.0981,0;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;8.5,20.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;8.5,14.5981,0;9.366,12.0981,0;9.366,6.0981,0;6,3.4641,0;8.5,19.5981,0;4,3.4641,0;8.5,15.5981,0;9.366,11.0981,0;9.366,7.0981,0;5,3.4641,0;8.5,18.5981,0;8.5,16.5981,0;9.366,10.0981,0;9.366,8.0981,0;8.5,17.5981,0;9.366,9.0981,0;4.5,-.4019,0;8.5,3.5981,0;6.5,-.4019,0;8.5,1.5981,0;5.5,-.4019,0;8.5,2.5981,0;10.232,4.5981,0;7.5,4.3301,0;8.5,-1.4019,0;3.5,-.4019,0;5.5,-1.4019,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;8.067,13.3481,0;9.799,13.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9,20.5981,0;8,20.5981,0;8.5,21.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9,14.5981,0;8,14.5981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8,19.5981,0;9,19.5981,0;4,2.9641,0;4,3.9641,0;9,15.5981,0;8,15.5981,0;8.866,11.0981,0;9.866,11.0981,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8,18.5981,0;9,18.5981,0;9,16.5981,0;8,16.5981,0;8.866,10.0981,0;9.866,10.0981,0;9.866,8.0981,0;8.866,8.0981,0;8,17.5981,0;9,17.5981,0;8.866,9.0981,0;9.866,9.0981,0;4.5,.0981,0;4.5,-.9019,0;9,3.5981,0;8,3.5981,0;6.5,-.9019,0;6.5,.0981,0;8,1.5981,0;9,1.5981,0;5.5,.0981,0;9,2.5981,0;3.25,.0311,0;5.067,-1.6519,0;9.75,-.8349,0;
Duplicates	ChEBI185914_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185914_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185914_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185914_s0.sdf