CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191091_s0 (104952)

Formula C₄₃H₈₀NO₉P

MW 786.08

InChIKey FDDMGXLFHNVDGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 42

Unbranched_Chain 16

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 10.92

logP 10.7129

PSA 138.4

MR 225.495

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.24611

PM7_Total_Energy_ev -9384.69315

PM7_Electronic_Energy_ev -131314.62977

PM7_Dipole_Debye 13.22494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.086

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 701.31

PM7_COSMO_Volue_cubic_ang 1132.58

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.086

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 2.5639538854530786

OPENEYE_Name [(2~{S})-3-[(~{Z})-heptadec-9-enoyl]oxy-2-[(9~{R},10~{E},12~{Z})-9-hydroxyoctadeca-10,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCC)C=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O

Canonical_SMILES CCCCCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC[C@H](/C=C/C=CCCCCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C43H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44(3,4)5)53-43(47)35-31-27-23-25-29-33-40(45)32-28-24-21-13-11-9-7-2/h16-17,21,24,28,32,40-41,45H,6-15,18-20,22-23,25-27,29-31,33-39H2,1-5H3

InChI_3D 1S/C43H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44(3,4)5)53-43(47)35-31-27-23-25-29-33-40(45)32-28-24-21-13-11-9-7-2/h16-17,21,24,28,32,40-41,45H,6-15,18-20,22-23,25-27,29-31,33-39H2,1-5H3/p+1/b17-16-,24-21-,32-28+/t40-,41-/m0/s1

AuxInfo 1/0/N:10,9,11,12,13,20,19,27,26,32,21,28,14,22,15,5,6,16,23,29,3,33,34,1,35,30,31,2,36,24,25,4,37,17,18,38,39,40,41,42,43,7,8,44,49,46,47,45,48,50,52,53,51,54/E:(3,4,5)(48,49)/CRV:44+1,48-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;;;;;s3;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25;s27s28;s29s30;s31;s34;s35;s36;;s38;;;s4s37;s40s41;s11s12s13s38;;d7;d8;;s42;s7s40;s8s43;s39;s41;s45d48s52s53;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s43;s49;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;10.5,8.4019,0;11.366,7.9019,0;11.366,-.0981,0;9,-1.7321,0;2,5.1962,0;10.5,15.4019,0;10.5,-10.5981,0;11.5,-9.5981,0;9.5,-9.5981,0;0,1.7321,0;10.5,9.4019,0;11.366,6.9019,0;11.366,.9019,0;8,-1.7321,0;1.5,4.3301,0;10.5,14.4019,0;.5,2.5981,0;10.5,10.4019,0;11.366,5.9019,0;11.366,1.9019,0;7,-1.7321,0;1,3.4641,0;10.5,13.4019,0;10.5,11.4019,0;11.366,4.9019,0;11.366,2.9019,0;6,-1.7321,0;10.5,12.4019,0;11.366,3.9019,0;5,-1.7321,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;10.5,-8.5981,0;10.5,-7.5981,0;10.5,-1.5981,0;10.5,-3.5981,0;1,-1.7321,0;10.5,-2.5981,0;10.5,-9.5981,0;9.5,-5.5981,0;12.2321,-.5981,0;9.5,-.866,0;11.5,-5.5981,0;1,-2.7321,0;10.5,-.5981,0;9.5,-2.5981,0;10.5,-6.5981,0;10.5,-4.5981,0;10.5,-5.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;10.067,8.1519,0;11.799,8.1519,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;11,15.4019,0;10,15.4019,0;10.5,15.9019,0;10,-10.5981,0;11,-10.5981,0;10.5,-11.0981,0;11.5,-10.0981,0;11.5,-9.0981,0;12,-9.5981,0;9.5,-9.0981,0;9.5,-10.0981,0;9,-9.5981,0;-.433,1.9821,0;.433,1.4821,0;11,9.4019,0;10,9.4019,0;10.866,6.9019,0;11.866,6.9019,0;11.866,.9019,0;10.866,.9019,0;8,-1.2321,0;8,-2.2321,0;1.933,4.0801,0;1.067,4.5801,0;10,14.4019,0;11,14.4019,0;.067,2.8481,0;.933,2.3481,0;11,10.4019,0;10,10.4019,0;10.866,5.9019,0;11.866,5.9019,0;11.866,1.9019,0;10.866,1.9019,0;7,-1.2321,0;7,-2.2321,0;1.433,3.2141,0;.567,3.7141,0;10,13.4019,0;11,13.4019,0;11,11.4019,0;10,11.4019,0;10.866,4.9019,0;11.866,4.9019,0;11.866,2.9019,0;10.866,2.9019,0;6,-1.2321,0;6,-2.2321,0;10,12.4019,0;11,12.4019,0;10.866,3.9019,0;11.866,3.9019,0;5,-1.2321,0;5,-2.2321,0;4,-1.2321,0;4,-2.2321,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;10,-8.5981,0;11,-8.5981,0;11,-7.5981,0;10,-7.5981,0;11,-1.5981,0;10,-1.5981,0;10,-3.5981,0;11,-3.5981,0;1,-1.2321,0;11,-2.5981,0;.567,-2.9821,0;

Duplicates ChEBI191091_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191091_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191091_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191091_s0.sdf

Formula	C₄₃H₈₀NO₉P
MW	786.08
InChIKey	FDDMGXLFHNVDGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	42
Unbranched_Chain	16
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	10.92
logP	10.7129
PSA	138.4
MR	225.495
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.24611
PM7_Total_Energy_ev	-9384.69315
PM7_Electronic_Energy_ev	-131314.62977
PM7_Dipole_Debye	13.22494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.086
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	701.31
PM7_COSMO_Volue_cubic_ang	1132.58
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.086
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	2.5639538854530786
OPENEYE_Name	[(2~{S})-3-[(~{Z})-heptadec-9-enoyl]oxy-2-[(9~{R},10~{E},12~{Z})-9-hydroxyoctadeca-10,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCC)C=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC[C@H](/C=C/C=CCCCCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C43H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44(3,4)5)53-43(47)35-31-27-23-25-29-33-40(45)32-28-24-21-13-11-9-7-2/h16-17,21,24,28,32,40-41,45H,6-15,18-20,22-23,25-27,29-31,33-39H2,1-5H3
InChI_3D	1S/C43H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44(3,4)5)53-43(47)35-31-27-23-25-29-33-40(45)32-28-24-21-13-11-9-7-2/h16-17,21,24,28,32,40-41,45H,6-15,18-20,22-23,25-27,29-31,33-39H2,1-5H3/p+1/b17-16-,24-21-,32-28+/t40-,41-/m0/s1
AuxInfo	1/0/N:10,9,11,12,13,20,19,27,26,32,21,28,14,22,15,5,6,16,23,29,3,33,34,1,35,30,31,2,36,24,25,4,37,17,18,38,39,40,41,42,43,7,8,44,49,46,47,45,48,50,52,53,51,54/E:(3,4,5)(48,49)/CRV:44+1,48-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;;;;;s3;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25;s27s28;s29s30;s31;s34;s35;s36;;s38;;;s4s37;s40s41;s11s12s13s38;;d7;d8;;s42;s7s40;s8s43;s39;s41;s45d48s52s53;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s43;s49;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;10.5,8.4019,0;11.366,7.9019,0;11.366,-.0981,0;9,-1.7321,0;2,5.1962,0;10.5,15.4019,0;10.5,-10.5981,0;11.5,-9.5981,0;9.5,-9.5981,0;0,1.7321,0;10.5,9.4019,0;11.366,6.9019,0;11.366,.9019,0;8,-1.7321,0;1.5,4.3301,0;10.5,14.4019,0;.5,2.5981,0;10.5,10.4019,0;11.366,5.9019,0;11.366,1.9019,0;7,-1.7321,0;1,3.4641,0;10.5,13.4019,0;10.5,11.4019,0;11.366,4.9019,0;11.366,2.9019,0;6,-1.7321,0;10.5,12.4019,0;11.366,3.9019,0;5,-1.7321,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;10.5,-8.5981,0;10.5,-7.5981,0;10.5,-1.5981,0;10.5,-3.5981,0;1,-1.7321,0;10.5,-2.5981,0;10.5,-9.5981,0;9.5,-5.5981,0;12.2321,-.5981,0;9.5,-.866,0;11.5,-5.5981,0;1,-2.7321,0;10.5,-.5981,0;9.5,-2.5981,0;10.5,-6.5981,0;10.5,-4.5981,0;10.5,-5.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;10.067,8.1519,0;11.799,8.1519,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;11,15.4019,0;10,15.4019,0;10.5,15.9019,0;10,-10.5981,0;11,-10.5981,0;10.5,-11.0981,0;11.5,-10.0981,0;11.5,-9.0981,0;12,-9.5981,0;9.5,-9.0981,0;9.5,-10.0981,0;9,-9.5981,0;-.433,1.9821,0;.433,1.4821,0;11,9.4019,0;10,9.4019,0;10.866,6.9019,0;11.866,6.9019,0;11.866,.9019,0;10.866,.9019,0;8,-1.2321,0;8,-2.2321,0;1.933,4.0801,0;1.067,4.5801,0;10,14.4019,0;11,14.4019,0;.067,2.8481,0;.933,2.3481,0;11,10.4019,0;10,10.4019,0;10.866,5.9019,0;11.866,5.9019,0;11.866,1.9019,0;10.866,1.9019,0;7,-1.2321,0;7,-2.2321,0;1.433,3.2141,0;.567,3.7141,0;10,13.4019,0;11,13.4019,0;11,11.4019,0;10,11.4019,0;10.866,4.9019,0;11.866,4.9019,0;11.866,2.9019,0;10.866,2.9019,0;6,-1.2321,0;6,-2.2321,0;10,12.4019,0;11,12.4019,0;10.866,3.9019,0;11.866,3.9019,0;5,-1.2321,0;5,-2.2321,0;4,-1.2321,0;4,-2.2321,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;10,-8.5981,0;11,-8.5981,0;11,-7.5981,0;10,-7.5981,0;11,-1.5981,0;10,-1.5981,0;10,-3.5981,0;11,-3.5981,0;1,-1.2321,0;11,-2.5981,0;.567,-2.9821,0;
Duplicates	ChEBI191091_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191091_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191091_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191091_s0.sdf