CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185549_s0_p7 (100172)

Formula C₄₆H₉₀NO₈P

MW 816.19

InChIKey CMXHMUJVVUWKIF-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 147

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 146

Rotat_Bonds 48

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 15.11

logP 12.6276

PSA 134.78

MR 241.387

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -571.86298

PM7_Total_Energy_ev -9595.57753

PM7_Electronic_Energy_ev -135599.8043

PM7_Dipole_Debye 11.69288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev 0.417

PM7_COSMO_Area_square_ang 757.52

PM7_COSMO_Volue_cubic_ang 1220.42

PM7_Electron_Affinity_ev -0.417

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 9.358

PM7_Global_Hardness_ev 4.679

PM7_Global_Softness_ev 0.21372088053002777

PM7_Chemical_Potential_ev -4.262

PM7_Electronigativity_ev 4.262

PM7_Back_Donation_Energy_ev -1.16975

PM7_Electrophilicity_ev 1.941081855097243

OPENEYE_Name [(2~{S})-3-hexadecanoyloxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] 2-(methylammonio)ethyl phosphate

SMILES C(=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH2+]C)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCC[NH2+]C)O

InChI 1/C46H90NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h18-19,44,47H,4-17,20-43H2,1-3H3,(H,50,51)/f/h47H

InChI_3D 1S/C46H90NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h18-19,44,47H,4-17,20-43H2,1-3H3,(H,50,51)/p+1/b19-18-/t44-/m0/s1

AuxInfo 1/1/N:5,6,7,12,13,18,19,24,25,26,30,20,34,14,38,8,41,1,2,9,15,21,27,31,35,40,39,36,37,32,33,28,29,22,23,16,17,10,11,42,43,44,45,46,3,4,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s37;s36;s38s40;;s42;;;s44s45;s7s42;d3;d4;;;s3s44;s4s46;s43;s45;d50s51s54s55;s1;s2;s5;s5;s5;s6;s6;s6;s7;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s47;/rC:;-.5,-.866,0;-16.866,-2.5,0;-14.5,-.866,0;-4,6.9282,0;-16.866,-17.5,0;-16,8,0;-.5,.866,0;-1.5,-.866,0;-16.866,-3.5,0;-13.5,-.866,0;-3.5,6.0622,0;-16.866,-16.5,0;-1,1.7321,0;-2.5,-.866,0;-16.866,-4.5,0;-12.5,-.866,0;-3,5.1962,0;-16.866,-15.5,0;-1.5,2.5981,0;-3.5,-.866,0;-16.866,-5.5,0;-11.5,-.866,0;-2.5,4.3301,0;-16.866,-14.5,0;-2,3.4641,0;-4.5,-.866,0;-16.866,-6.5,0;-10.5,-.866,0;-16.866,-13.5,0;-5.5,-.866,0;-16.866,-7.5,0;-9.5,-.866,0;-16.866,-12.5,0;-6.5,-.866,0;-16.866,-8.5,0;-8.5,-.866,0;-16.866,-11.5,0;-7.5,-.866,0;-16.866,-9.5,0;-16.866,-10.5,0;-16,6,0;-16,5,0;-16,-1,0;-16,1,0;-16,0,0;-16,7,0;-17.7321,-2,0;-15,-1.7321,0;-15,3,0;-17,3,0;-16,-2,0;-15,0,0;-16,4,0;-16,2,0;-16,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-17.366,-17.5,0;-16.366,-17.5,0;-16.866,-18,0;-15.5,8,0;-16.5,8,0;-16,8.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-17.366,-3.5,0;-16.366,-3.5,0;-13.5,-1.366,0;-13.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-16.366,-16.5,0;-17.366,-16.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-17.366,-4.5,0;-16.366,-4.5,0;-12.5,-1.366,0;-12.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-16.366,-15.5,0;-17.366,-15.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-17.366,-5.5,0;-16.366,-5.5,0;-11.5,-1.366,0;-11.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-16.366,-14.5,0;-17.366,-14.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-17.366,-6.5,0;-16.366,-6.5,0;-10.5,-1.366,0;-10.5,-.366,0;-16.366,-13.5,0;-17.366,-13.5,0;-5.5,-.366,0;-5.5,-1.366,0;-17.366,-7.5,0;-16.366,-7.5,0;-9.5,-1.366,0;-9.5,-.366,0;-16.366,-12.5,0;-17.366,-12.5,0;-6.5,-.366,0;-6.5,-1.366,0;-17.366,-8.5,0;-16.366,-8.5,0;-8.5,-1.366,0;-8.5,-.366,0;-16.366,-11.5,0;-17.366,-11.5,0;-7.5,-.366,0;-7.5,-1.366,0;-17.366,-9.5,0;-16.366,-9.5,0;-16.366,-10.5,0;-17.366,-10.5,0;-15.5,6,0;-16.5,6,0;-16.5,5,0;-15.5,5,0;-16.5,-1,0;-15.5,-1,0;-15.5,1,0;-16.5,1,0;-16.5,0,0;-16.5,7,0;-15.5,7,0;

Duplicates ChEBI185549_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185549_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185549_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185549_s0_p7.sdf

Formula	C₄₆H₉₀NO₈P
MW	816.19
InChIKey	CMXHMUJVVUWKIF-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	147
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	146
Rotat_Bonds	48
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	15.11
logP	12.6276
PSA	134.78
MR	241.387
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-571.86298
PM7_Total_Energy_ev	-9595.57753
PM7_Electronic_Energy_ev	-135599.8043
PM7_Dipole_Debye	11.69288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	0.417
PM7_COSMO_Area_square_ang	757.52
PM7_COSMO_Volue_cubic_ang	1220.42
PM7_Electron_Affinity_ev	-0.417
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	9.358
PM7_Global_Hardness_ev	4.679
PM7_Global_Softness_ev	0.21372088053002777
PM7_Chemical_Potential_ev	-4.262
PM7_Electronigativity_ev	4.262
PM7_Back_Donation_Energy_ev	-1.16975
PM7_Electrophilicity_ev	1.941081855097243
OPENEYE_Name	[(2~{S})-3-hexadecanoyloxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] 2-(methylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH2+]C)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCC[NH2+]C)O
InChI	1/C46H90NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h18-19,44,47H,4-17,20-43H2,1-3H3,(H,50,51)/f/h47H
InChI_3D	1S/C46H90NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h18-19,44,47H,4-17,20-43H2,1-3H3,(H,50,51)/p+1/b19-18-/t44-/m0/s1
AuxInfo	1/1/N:5,6,7,12,13,18,19,24,25,26,30,20,34,14,38,8,41,1,2,9,15,21,27,31,35,40,39,36,37,32,33,28,29,22,23,16,17,10,11,42,43,44,45,46,3,4,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s37;s36;s38s40;;s42;;;s44s45;s7s42;d3;d4;;;s3s44;s4s46;s43;s45;d50s51s54s55;s1;s2;s5;s5;s5;s6;s6;s6;s7;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s47;/rC:;-.5,-.866,0;-16.866,-2.5,0;-14.5,-.866,0;-4,6.9282,0;-16.866,-17.5,0;-16,8,0;-.5,.866,0;-1.5,-.866,0;-16.866,-3.5,0;-13.5,-.866,0;-3.5,6.0622,0;-16.866,-16.5,0;-1,1.7321,0;-2.5,-.866,0;-16.866,-4.5,0;-12.5,-.866,0;-3,5.1962,0;-16.866,-15.5,0;-1.5,2.5981,0;-3.5,-.866,0;-16.866,-5.5,0;-11.5,-.866,0;-2.5,4.3301,0;-16.866,-14.5,0;-2,3.4641,0;-4.5,-.866,0;-16.866,-6.5,0;-10.5,-.866,0;-16.866,-13.5,0;-5.5,-.866,0;-16.866,-7.5,0;-9.5,-.866,0;-16.866,-12.5,0;-6.5,-.866,0;-16.866,-8.5,0;-8.5,-.866,0;-16.866,-11.5,0;-7.5,-.866,0;-16.866,-9.5,0;-16.866,-10.5,0;-16,6,0;-16,5,0;-16,-1,0;-16,1,0;-16,0,0;-16,7,0;-17.7321,-2,0;-15,-1.7321,0;-15,3,0;-17,3,0;-16,-2,0;-15,0,0;-16,4,0;-16,2,0;-16,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-17.366,-17.5,0;-16.366,-17.5,0;-16.866,-18,0;-15.5,8,0;-16.5,8,0;-16,8.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-17.366,-3.5,0;-16.366,-3.5,0;-13.5,-1.366,0;-13.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-16.366,-16.5,0;-17.366,-16.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-17.366,-4.5,0;-16.366,-4.5,0;-12.5,-1.366,0;-12.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-16.366,-15.5,0;-17.366,-15.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-17.366,-5.5,0;-16.366,-5.5,0;-11.5,-1.366,0;-11.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-16.366,-14.5,0;-17.366,-14.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-17.366,-6.5,0;-16.366,-6.5,0;-10.5,-1.366,0;-10.5,-.366,0;-16.366,-13.5,0;-17.366,-13.5,0;-5.5,-.366,0;-5.5,-1.366,0;-17.366,-7.5,0;-16.366,-7.5,0;-9.5,-1.366,0;-9.5,-.366,0;-16.366,-12.5,0;-17.366,-12.5,0;-6.5,-.366,0;-6.5,-1.366,0;-17.366,-8.5,0;-16.366,-8.5,0;-8.5,-1.366,0;-8.5,-.366,0;-16.366,-11.5,0;-17.366,-11.5,0;-7.5,-.366,0;-7.5,-1.366,0;-17.366,-9.5,0;-16.366,-9.5,0;-16.366,-10.5,0;-17.366,-10.5,0;-15.5,6,0;-16.5,6,0;-16.5,5,0;-15.5,5,0;-16.5,-1,0;-15.5,-1,0;-15.5,1,0;-16.5,1,0;-16.5,0,0;-16.5,7,0;-15.5,7,0;
Duplicates	ChEBI185549_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185549_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185549_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185549_s0_p7.sdf