CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180087_s0_p7 (96018)

Formula C₄₄H₇₃NO₁₀P

MW 807.04

InChIKey IWPOMZUTHSVWMW-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 -580.37715

PM7_Total_Energy_ev -9710.29082

PM7_Electronic_Energy_ev -131021.32037

PM7_Dipole_Debye 20.90797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.199

PM7_LUMO_Energy_ev 2.183

PM7_COSMO_Area_square_ang 744.87

PM7_COSMO_Volue_cubic_ang 1130.73

PM7_Electron_Affinity_ev -2.183

PM7_Ionization_Energy_ev 6.199

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -2.008

PM7_Electronigativity_ev 2.008

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 0.48103841565258887

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC

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/h5,7,11,13,17-19,21-23,27,29,40-41H,3-4,6,8-10,12,14-16,20,24-26,28,30-39,45H2,1-2H3,(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/h5,7,11,13,17-19,21-23,27,29,40-41H,3-4,6,8-10,12,14-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b7-5-,13-11-,19-17-,21-18-,23-22-,29-27-/t40-,41+/m1/s1

AuxInfo 1/1/N:16,17,22,28,9,33,7,37,20,39,5,35,3,31,18,25,1,12,2,19,11,4,6,24,21,30,8,34,10,38,23,36,29,32,26,27,41,42,40,44,43,13,14,15,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s14;s17;s23s26;s24;s25;s27;s28;s30;s31;s32;s33;s34s36;s35s37;;;;s15s40;s41s42;s43;d13;d14;d15;;s15;;s13s41;s14s44;s40;s42;d49s51s54s55;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:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.134,-12.9641,0;-12,-13.4641,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-18,-2.4641,0;-2,6.9282,0;-12,-21.4641,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.134,-11.9641,0;-12,-14.4641,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-12,-20.4641,0;-7.5,-2.5981,0;-11.134,-10.9641,0;-12,-15.4641,0;-11.134,-6.9641,0;-12,-19.4641,0;-11.134,-9.9641,0;-12,-16.4641,0;-11.134,-7.9641,0;-12,-18.4641,0;-11.134,-8.9641,0;-12,-17.4641,0;-17,-3.4641,0;-11,-3.4641,0;-13,-3.4641,0;-18,-3.4641,0;-12,-3.4641,0;-19,-3.4641,0;-10,-1.7321,0;-10.2679,-4.4641,0;-17.134,-1.9641,0;-15,-4.4641,0;-18.866,-1.9641,0;-15,-2.4641,0;-10,-3.4641,0;-12,-4.4641,0;-16,-3.4641,0;-14,-3.4641,0;-15,-3.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.701,-13.2141,0;-12.433,-13.2141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,-21.4641,0;-12.5,-21.4641,0;-12,-21.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-3.0981,0;-6.5,-2.0981,0;-11.634,-11.9641,0;-10.634,-11.9641,0;-11.5,-14.4641,0;-12.5,-14.4641,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-12.5,-20.4641,0;-11.5,-20.4641,0;-7.5,-3.0981,0;-7.5,-2.0981,0;-11.634,-10.9641,0;-10.634,-10.9641,0;-11.5,-15.4641,0;-12.5,-15.4641,0;-10.634,-6.9641,0;-11.634,-6.9641,0;-12.5,-19.4641,0;-11.5,-19.4641,0;-11.634,-9.9641,0;-10.634,-9.9641,0;-11.5,-16.4641,0;-12.5,-16.4641,0;-10.634,-7.9641,0;-11.634,-7.9641,0;-12.5,-18.4641,0;-11.5,-18.4641,0;-11.634,-8.9641,0;-10.634,-8.9641,0;-11.5,-17.4641,0;-12.5,-17.4641,0;-17,-2.9641,0;-17,-3.9641,0;-11,-2.9641,0;-11,-3.9641,0;-13,-3.9641,0;-13,-2.9641,0;-18,-3.9641,0;-12,-2.9641,0;-19,-3.9641,0;-19,-2.9641,0;-19.5,-3.4641,0;

Duplicates ChEBI180087_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180087_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180087_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180087_s0_p7.sdf

Formula	C₄₄H₇₃NO₁₀P
MW	807.04
InChIKey	IWPOMZUTHSVWMW-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	-580.37715
PM7_Total_Energy_ev	-9710.29082
PM7_Electronic_Energy_ev	-131021.32037
PM7_Dipole_Debye	20.90797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.199
PM7_LUMO_Energy_ev	2.183
PM7_COSMO_Area_square_ang	744.87
PM7_COSMO_Volue_cubic_ang	1130.73
PM7_Electron_Affinity_ev	-2.183
PM7_Ionization_Energy_ev	6.199
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-2.008
PM7_Electronigativity_ev	2.008
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	0.48103841565258887
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
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/h5,7,11,13,17-19,21-23,27,29,40-41H,3-4,6,8-10,12,14-16,20,24-26,28,30-39,45H2,1-2H3,(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/h5,7,11,13,17-19,21-23,27,29,40-41H,3-4,6,8-10,12,14-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b7-5-,13-11-,19-17-,21-18-,23-22-,29-27-/t40-,41+/m1/s1
AuxInfo	1/1/N:16,17,22,28,9,33,7,37,20,39,5,35,3,31,18,25,1,12,2,19,11,4,6,24,21,30,8,34,10,38,23,36,29,32,26,27,41,42,40,44,43,13,14,15,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s14;s17;s23s26;s24;s25;s27;s28;s30;s31;s32;s33;s34s36;s35s37;;;;s15s40;s41s42;s43;d13;d14;d15;;s15;;s13s41;s14s44;s40;s42;d49s51s54s55;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:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.134,-12.9641,0;-12,-13.4641,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-18,-2.4641,0;-2,6.9282,0;-12,-21.4641,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.134,-11.9641,0;-12,-14.4641,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-12,-20.4641,0;-7.5,-2.5981,0;-11.134,-10.9641,0;-12,-15.4641,0;-11.134,-6.9641,0;-12,-19.4641,0;-11.134,-9.9641,0;-12,-16.4641,0;-11.134,-7.9641,0;-12,-18.4641,0;-11.134,-8.9641,0;-12,-17.4641,0;-17,-3.4641,0;-11,-3.4641,0;-13,-3.4641,0;-18,-3.4641,0;-12,-3.4641,0;-19,-3.4641,0;-10,-1.7321,0;-10.2679,-4.4641,0;-17.134,-1.9641,0;-15,-4.4641,0;-18.866,-1.9641,0;-15,-2.4641,0;-10,-3.4641,0;-12,-4.4641,0;-16,-3.4641,0;-14,-3.4641,0;-15,-3.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.701,-13.2141,0;-12.433,-13.2141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,-21.4641,0;-12.5,-21.4641,0;-12,-21.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-3.0981,0;-6.5,-2.0981,0;-11.634,-11.9641,0;-10.634,-11.9641,0;-11.5,-14.4641,0;-12.5,-14.4641,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-12.5,-20.4641,0;-11.5,-20.4641,0;-7.5,-3.0981,0;-7.5,-2.0981,0;-11.634,-10.9641,0;-10.634,-10.9641,0;-11.5,-15.4641,0;-12.5,-15.4641,0;-10.634,-6.9641,0;-11.634,-6.9641,0;-12.5,-19.4641,0;-11.5,-19.4641,0;-11.634,-9.9641,0;-10.634,-9.9641,0;-11.5,-16.4641,0;-12.5,-16.4641,0;-10.634,-7.9641,0;-11.634,-7.9641,0;-12.5,-18.4641,0;-11.5,-18.4641,0;-11.634,-8.9641,0;-10.634,-8.9641,0;-11.5,-17.4641,0;-12.5,-17.4641,0;-17,-2.9641,0;-17,-3.9641,0;-11,-2.9641,0;-11,-3.9641,0;-13,-3.9641,0;-13,-2.9641,0;-18,-3.9641,0;-12,-2.9641,0;-19,-3.9641,0;-19,-2.9641,0;-19.5,-3.4641,0;
Duplicates	ChEBI180087_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180087_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180087_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180087_s0_p7.sdf