CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191345_s0 (105178)

Formula C₄₄H₇₃NO₁₀P

MW 807.04

InChIKey NGXDZRGVXNXWSW-MVTYMILVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 131

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 130

Rotat_Bonds 42

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.19

logP 10.2293

PSA 183.11

MR 231.08

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -576.0361

PM7_Total_Energy_ev -9710.2144

PM7_Electronic_Energy_ev -126876.31806

PM7_Dipole_Debye 26.20981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.2

PM7_LUMO_Energy_ev 2.071

PM7_COSMO_Area_square_ang 758.65

PM7_COSMO_Volue_cubic_ang 1099.72

PM7_Electron_Affinity_ev -2.071

PM7_Ionization_Energy_ev 6.2

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -2.0645

PM7_Electronigativity_ev 2.0645

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 0.5153137770523516

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(11~{Z},14~{Z},17~{Z})-icosa-11,14,17-trienoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21,40-41H,3-4,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H73NO10P/h45H/q-1

InChI_3D 1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21,40-41H,3-4,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1

AuxInfo 1/1/N:17,16,23,22,10,9,6,5,19,18,2,1,4,3,21,20,8,7,12,25,11,29,33,24,37,28,39,32,38,36,34,35,30,31,26,27,41,42,40,44,43,14,15,13,45,49,50,46,48,47,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s5;s2s6;s3s7;s4s8;s9s16;s10s17;s11;s12;s14;s15;s24;s25;s26;s27;s28;s29;s30;s31;s32s35;s33;s34;s37s38;;;;s13s40;s41s42;s43;s13;;d13;d14;d15;;s14s41;s15s44;s40;s42;s47d51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s44;s45;s45;s45;/rC:;-11.634,-16.366,0;-.5,-.866,0;-12.5,-15.866,0;-1,1.7321,0;-11.634,-18.366,0;-2.5,-.866,0;-12.5,-13.866,0;-.5,2.5981,0;-10.7679,-18.866,0;-3,-1.7321,0;-13.366,-13.366,0;-13.5,5.134,0;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-10.7679,-20.866,0;-.5,.866,0;-11.634,-17.366,0;-1.5,-.866,0;-12.5,-14.866,0;-1,3.4641,0;-10.7679,-19.866,0;-4,-1.7321,0;-13.366,-12.366,0;-13.366,-4.366,0;-10,-1.7321,0;-5,-1.7321,0;-13.366,-11.366,0;-13.366,-5.366,0;-9,-1.7321,0;-6,-1.7321,0;-13.366,-10.366,0;-13.366,-6.366,0;-8,-1.7321,0;-7,-1.7321,0;-13.366,-9.366,0;-13.366,-7.366,0;-13.366,-8.366,0;-12.5,4.134,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,5.134,0;-12.5,-.866,0;-12.5,6.134,0;-14,6,0;-11.5,2.134,0;-14,4.2679,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-12.5,3.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-11.201,-16.116,0;-.25,-1.299,0;-12.933,-16.116,0;-1.5,1.7321,0;-12.067,-18.616,0;-2.75,-.433,0;-12.067,-13.616,0;0,2.5981,0;-10.3349,-18.616,0;-2.75,-2.1651,0;-13.799,-13.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-11.2679,-20.866,0;-10.2679,-20.866,0;-10.7679,-21.366,0;-.933,.616,0;-.067,1.116,0;-12.134,-17.366,0;-11.134,-17.366,0;-1.5,-.366,0;-1.5,-1.366,0;-12,-14.866,0;-13,-14.866,0;-1.433,3.2141,0;-.567,3.7141,0;-11.2679,-19.866,0;-10.2679,-19.866,0;-4,-1.2321,0;-4,-2.2321,0;-12.866,-12.366,0;-13.866,-12.366,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-12.866,-11.366,0;-13.866,-11.366,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-10.366,0;-13.866,-10.366,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12.866,-9.366,0;-13.866,-9.366,0;-13.866,-7.366,0;-12.866,-7.366,0;-12.866,-8.366,0;-13.866,-8.366,0;-13,4.134,0;-12,4.134,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-12,5.134,0;-13,-.866,0;-12,6.134,0;-13,6.134,0;-12.5,6.634,0;

Duplicates ChEBI191345_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191345_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191345_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191345_s0.sdf

Formula	C₄₄H₇₃NO₁₀P
MW	807.04
InChIKey	NGXDZRGVXNXWSW-MVTYMILVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	131
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	130
Rotat_Bonds	42
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.19
logP	10.2293
PSA	183.11
MR	231.08
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-576.0361
PM7_Total_Energy_ev	-9710.2144
PM7_Electronic_Energy_ev	-126876.31806
PM7_Dipole_Debye	26.20981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.2
PM7_LUMO_Energy_ev	2.071
PM7_COSMO_Area_square_ang	758.65
PM7_COSMO_Volue_cubic_ang	1099.72
PM7_Electron_Affinity_ev	-2.071
PM7_Ionization_Energy_ev	6.2
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-2.0645
PM7_Electronigativity_ev	2.0645
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	0.5153137770523516
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(11~{Z},14~{Z},17~{Z})-icosa-11,14,17-trienoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21,40-41H,3-4,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H73NO10P/h45H/q-1
InChI_3D	1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21,40-41H,3-4,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1
AuxInfo	1/1/N:17,16,23,22,10,9,6,5,19,18,2,1,4,3,21,20,8,7,12,25,11,29,33,24,37,28,39,32,38,36,34,35,30,31,26,27,41,42,40,44,43,14,15,13,45,49,50,46,48,47,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s5;s2s6;s3s7;s4s8;s9s16;s10s17;s11;s12;s14;s15;s24;s25;s26;s27;s28;s29;s30;s31;s32s35;s33;s34;s37s38;;;;s13s40;s41s42;s43;s13;;d13;d14;d15;;s14s41;s15s44;s40;s42;s47d51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s44;s45;s45;s45;/rC:;-11.634,-16.366,0;-.5,-.866,0;-12.5,-15.866,0;-1,1.7321,0;-11.634,-18.366,0;-2.5,-.866,0;-12.5,-13.866,0;-.5,2.5981,0;-10.7679,-18.866,0;-3,-1.7321,0;-13.366,-13.366,0;-13.5,5.134,0;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-10.7679,-20.866,0;-.5,.866,0;-11.634,-17.366,0;-1.5,-.866,0;-12.5,-14.866,0;-1,3.4641,0;-10.7679,-19.866,0;-4,-1.7321,0;-13.366,-12.366,0;-13.366,-4.366,0;-10,-1.7321,0;-5,-1.7321,0;-13.366,-11.366,0;-13.366,-5.366,0;-9,-1.7321,0;-6,-1.7321,0;-13.366,-10.366,0;-13.366,-6.366,0;-8,-1.7321,0;-7,-1.7321,0;-13.366,-9.366,0;-13.366,-7.366,0;-13.366,-8.366,0;-12.5,4.134,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,5.134,0;-12.5,-.866,0;-12.5,6.134,0;-14,6,0;-11.5,2.134,0;-14,4.2679,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-12.5,3.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-11.201,-16.116,0;-.25,-1.299,0;-12.933,-16.116,0;-1.5,1.7321,0;-12.067,-18.616,0;-2.75,-.433,0;-12.067,-13.616,0;0,2.5981,0;-10.3349,-18.616,0;-2.75,-2.1651,0;-13.799,-13.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-11.2679,-20.866,0;-10.2679,-20.866,0;-10.7679,-21.366,0;-.933,.616,0;-.067,1.116,0;-12.134,-17.366,0;-11.134,-17.366,0;-1.5,-.366,0;-1.5,-1.366,0;-12,-14.866,0;-13,-14.866,0;-1.433,3.2141,0;-.567,3.7141,0;-11.2679,-19.866,0;-10.2679,-19.866,0;-4,-1.2321,0;-4,-2.2321,0;-12.866,-12.366,0;-13.866,-12.366,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-12.866,-11.366,0;-13.866,-11.366,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-10.366,0;-13.866,-10.366,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12.866,-9.366,0;-13.866,-9.366,0;-13.866,-7.366,0;-12.866,-7.366,0;-12.866,-8.366,0;-13.866,-8.366,0;-13,4.134,0;-12,4.134,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-12,5.134,0;-13,-.866,0;-12,6.134,0;-13,6.134,0;-12.5,6.634,0;
Duplicates	ChEBI191345_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191345_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191345_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191345_s0.sdf