CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187772_s0 (102175)

Formula C₄₀H₇₈O₁₃P₂

MW 829

InChIKey BMNRKKFJIDDAOJ-NLRCAPKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 55

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 47

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 11.43

logP 10.564

PSA 214.97

MR 221.719

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -841.43044

PM7_Total_Energy_ev -10165.71302

PM7_Electronic_Energy_ev -135939.05915

PM7_Dipole_Debye 3.6484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 740.48

PM7_COSMO_Volue_cubic_ang 1117.26

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 3.0015087802430593

OPENEYE_Name [(1~{R})-1-(hexadecanoyloxymethyl)-2-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-ethyl] (~{Z})-octadec-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)O)O)CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCC)CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O

InChI 1/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41H,3-12,14,16-36H2,1-2H3,(H,47,48)(H2,44,45,46)/f/h44-45,47H

InChI_3D 1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41H,3-12,14,16-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b15-13-/t37-,38+/m0/s1

AuxInfo 1/1/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,14,33,20,31,24,29,28,25,26,21,22,15,16,9,10,37,38,35,36,40,39,3,4,45,41,42,43,46,47,44,48,49,51,53,52,50,54,55/E:(44,45,46)(47,48)/F:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,14,33,20,31,24,29,28,25,26,21,22,15,16,9,10,37,38,35,36,40,39,3,4,45,41,42,46,47,43,48,44,49,51,53,52,50,54,55/E:(44,45)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32s33;;;;;s35s36;s37s38;d3;d4;;;s40;;;;s3s35;s4s39;s37;s36;s38;d43s46s47s51;d44s48s52s53;s1;s2;s5;s5;s5;s6;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;s40;s45;s46;s47;s48;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-3,5.1962,0;-12.866,-17.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-2.5,4.3301,0;-12.866,-16.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-2,3.4641,0;-12.866,-15.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-12.866,-14.5,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-13.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-12.5,0;-12.866,-8.5,0;-12.866,-11.5,0;-12.866,-9.5,0;-12.866,-10.5,0;-12,-1,0;-12,1,0;-16,3,0;-14,3,0;-12,0,0;-15,3,0;-13.732,-2,0;-11,-1.7321,0;-19,3,0;-11,3,0;-15,2,0;-18,2,0;-18,4,0;-12,4,0;-12,-2,0;-11,0,0;-17,3,0;-12,2,0;-13,3,0;-18,3,0;-12,3,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-13.366,-17.5,0;-12.366,-17.5,0;-12.866,-18,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.366,-16.5,0;-13.366,-16.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.366,-15.5,0;-13.366,-15.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-12.366,-14.5,0;-13.366,-14.5,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-13.5,0;-13.366,-13.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-12.5,0;-13.366,-12.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-16,3.5,0;-16,2.5,0;-14,2.5,0;-14,3.5,0;-12.5,0,0;-15,3.5,0;-15.433,1.75,0;-18.433,1.75,0;-17.567,4.25,0;-11.567,4.25,0;

Duplicates ChEBI187772_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187772_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187772_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187772_s0.sdf

Formula	C₄₀H₇₈O₁₃P₂
MW	829
InChIKey	BMNRKKFJIDDAOJ-NLRCAPKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	55
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	47
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	11.43
logP	10.564
PSA	214.97
MR	221.719
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-841.43044
PM7_Total_Energy_ev	-10165.71302
PM7_Electronic_Energy_ev	-135939.05915
PM7_Dipole_Debye	3.6484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	740.48
PM7_COSMO_Volue_cubic_ang	1117.26
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	3.0015087802430593
OPENEYE_Name	[(1~{R})-1-(hexadecanoyloxymethyl)-2-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-ethyl] (~{Z})-octadec-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)O)O)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCC)CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O
InChI	1/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41H,3-12,14,16-36H2,1-2H3,(H,47,48)(H2,44,45,46)/f/h44-45,47H
InChI_3D	1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41H,3-12,14,16-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b15-13-/t37-,38+/m0/s1
AuxInfo	1/1/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,14,33,20,31,24,29,28,25,26,21,22,15,16,9,10,37,38,35,36,40,39,3,4,45,41,42,43,46,47,44,48,49,51,53,52,50,54,55/E:(44,45,46)(47,48)/F:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,14,33,20,31,24,29,28,25,26,21,22,15,16,9,10,37,38,35,36,40,39,3,4,45,41,42,46,47,43,48,44,49,51,53,52,50,54,55/E:(44,45)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32s33;;;;;s35s36;s37s38;d3;d4;;;s40;;;;s3s35;s4s39;s37;s36;s38;d43s46s47s51;d44s48s52s53;s1;s2;s5;s5;s5;s6;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;s40;s45;s46;s47;s48;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-3,5.1962,0;-12.866,-17.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-2.5,4.3301,0;-12.866,-16.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-2,3.4641,0;-12.866,-15.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-12.866,-14.5,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-13.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-12.5,0;-12.866,-8.5,0;-12.866,-11.5,0;-12.866,-9.5,0;-12.866,-10.5,0;-12,-1,0;-12,1,0;-16,3,0;-14,3,0;-12,0,0;-15,3,0;-13.732,-2,0;-11,-1.7321,0;-19,3,0;-11,3,0;-15,2,0;-18,2,0;-18,4,0;-12,4,0;-12,-2,0;-11,0,0;-17,3,0;-12,2,0;-13,3,0;-18,3,0;-12,3,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-13.366,-17.5,0;-12.366,-17.5,0;-12.866,-18,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.366,-16.5,0;-13.366,-16.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.366,-15.5,0;-13.366,-15.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-12.366,-14.5,0;-13.366,-14.5,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-13.5,0;-13.366,-13.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-12.5,0;-13.366,-12.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-16,3.5,0;-16,2.5,0;-14,2.5,0;-14,3.5,0;-12.5,0,0;-15,3.5,0;-15.433,1.75,0;-18.433,1.75,0;-17.567,4.25,0;-11.567,4.25,0;
Duplicates	ChEBI187772_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187772_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187772_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187772_s0.sdf