CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180085_s0_p7 (96014)

Formula C₄₄H₇₃NO₁₀P

MW 807.04

InChIKey RFSJWPOPKMMYLB-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 -585.82931

PM7_Total_Energy_ev -9710.43686

PM7_Electronic_Energy_ev -127066.4246

PM7_Dipole_Debye 30.85326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.063

PM7_LUMO_Energy_ev 2.198

PM7_COSMO_Area_square_ang 757.37

PM7_COSMO_Volue_cubic_ang 1093.08

PM7_Electron_Affinity_ev -2.198

PM7_Ionization_Energy_ev 6.063

PM7_Energy_Gap_ev 8.261

PM7_Global_Hardness_ev 4.1305

PM7_Global_Softness_ev 0.242101440503571

PM7_Chemical_Potential_ev -1.9325

PM7_Electronigativity_ev 1.9325

PM7_Back_Donation_Energy_ev -1.032625

PM7_Electrophilicity_ev 0.4520707238833071

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/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/h6,8,11-14,17-19,21,26,28,40-41H,3-5,7,9-10,15-16,20,22-25,27,29-39,45H2,1-2H3,(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/h6,8,11-14,17-19,21,26,28,40-41H,3-5,7,9-10,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b8-6-,13-11-,14-12-,19-17-,21-18-,28-26-/t40-,41+/m1/s1

AuxInfo 1/1/N:17,16,28,22,34,9,30,5,24,19,11,3,7,1,21,18,8,2,12,25,4,31,35,20,37,6,39,10,38,23,36,29,32,33,26,27,41,42,40,44,43,13,14,15,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s2;s3s5;s4s6;s7s8;s9s16;s10;s11;s12;s13;s14;s17;s23;s24;s25;s26;s27s29;s28s30;s31;s32;s35;s36;s37s38;;;;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;8.5,-12.4019,0;8.5,-10.4019,0;0,-3.4641,0;2,1.7321,0;7.634,-12.9019,0;9.366,-9.9019,0;9.366,.0981,0;7,1.732,0;9.5,8.5981,0;-2,-3.4641,0;7.634,-17.9019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,-11.4019,0;-1,-3.4641,0;3,1.7321,0;7.634,-13.9019,0;9.366,-8.9019,0;9.366,-.9019,0;6,1.732,0;7.634,-16.9019,0;4,1.7321,0;7.634,-14.9019,0;9.366,-7.9019,0;9.366,-1.9019,0;5,1.732,0;7.634,-15.9019,0;9.366,-6.9019,0;9.366,-2.9019,0;9.366,-5.9019,0;9.366,-3.9019,0;9.366,-4.9019,0;8.5,7.5981,0;8.5,1.5981,0;8.5,3.5981,0;8.5,8.5981,0;8.5,2.5981,0;8.5,9.5981,0;10.2321,.5981,0;7.5,.866,0;10,7.732,0;7.5,5.5981,0;10,9.4641,0;9.5,5.5981,0;8.5,.5981,0;7.5,2.5981,0;8.5,6.5981,0;8.5,4.5981,0;8.5,5.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,3.0311,0;8.933,-12.6519,0;8.067,-10.1519,0;.25,-3.8971,0;1.75,1.299,0;7.201,-12.6519,0;9.799,-10.1519,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.134,-17.9019,0;7.134,-17.9019,0;7.634,-18.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;8,-11.4019,0;9,-11.4019,0;-1,-2.9641,0;-1,-3.9641,0;3,2.2321,0;3,1.2321,0;8.134,-13.9019,0;7.134,-13.9019,0;8.866,-8.9019,0;9.866,-8.9019,0;9.866,-.9019,0;8.866,-.9019,0;6,1.232,0;6,2.232,0;7.134,-16.9019,0;8.134,-16.9019,0;4,2.2321,0;4,1.2321,0;8.134,-14.9019,0;7.134,-14.9019,0;8.866,-7.9019,0;9.866,-7.9019,0;9.866,-1.9019,0;8.866,-1.9019,0;5,1.232,0;5,2.232,0;7.134,-15.9019,0;8.134,-15.9019,0;8.866,-6.9019,0;9.866,-6.9019,0;9.866,-2.9019,0;8.866,-2.9019,0;8.866,-5.9019,0;9.866,-5.9019,0;9.866,-3.9019,0;8.866,-3.9019,0;8.866,-4.9019,0;9.866,-4.9019,0;9,7.5981,0;8,7.5981,0;9,1.5981,0;8,1.5981,0;8,3.5981,0;9,3.5981,0;8,8.5981,0;9,2.5981,0;8,9.5981,0;9,9.5981,0;8.5,10.0981,0;

Duplicates ChEBI180085_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180085_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180085_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180085_s0_p7.sdf

Formula	C₄₄H₇₃NO₁₀P
MW	807.04
InChIKey	RFSJWPOPKMMYLB-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	-585.82931
PM7_Total_Energy_ev	-9710.43686
PM7_Electronic_Energy_ev	-127066.4246
PM7_Dipole_Debye	30.85326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.063
PM7_LUMO_Energy_ev	2.198
PM7_COSMO_Area_square_ang	757.37
PM7_COSMO_Volue_cubic_ang	1093.08
PM7_Electron_Affinity_ev	-2.198
PM7_Ionization_Energy_ev	6.063
PM7_Energy_Gap_ev	8.261
PM7_Global_Hardness_ev	4.1305
PM7_Global_Softness_ev	0.242101440503571
PM7_Chemical_Potential_ev	-1.9325
PM7_Electronigativity_ev	1.9325
PM7_Back_Donation_Energy_ev	-1.032625
PM7_Electrophilicity_ev	0.4520707238833071
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/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/h6,8,11-14,17-19,21,26,28,40-41H,3-5,7,9-10,15-16,20,22-25,27,29-39,45H2,1-2H3,(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/h6,8,11-14,17-19,21,26,28,40-41H,3-5,7,9-10,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b8-6-,13-11-,14-12-,19-17-,21-18-,28-26-/t40-,41+/m1/s1
AuxInfo	1/1/N:17,16,28,22,34,9,30,5,24,19,11,3,7,1,21,18,8,2,12,25,4,31,35,20,37,6,39,10,38,23,36,29,32,33,26,27,41,42,40,44,43,13,14,15,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s2;s3s5;s4s6;s7s8;s9s16;s10;s11;s12;s13;s14;s17;s23;s24;s25;s26;s27s29;s28s30;s31;s32;s35;s36;s37s38;;;;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;8.5,-12.4019,0;8.5,-10.4019,0;0,-3.4641,0;2,1.7321,0;7.634,-12.9019,0;9.366,-9.9019,0;9.366,.0981,0;7,1.732,0;9.5,8.5981,0;-2,-3.4641,0;7.634,-17.9019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,-11.4019,0;-1,-3.4641,0;3,1.7321,0;7.634,-13.9019,0;9.366,-8.9019,0;9.366,-.9019,0;6,1.732,0;7.634,-16.9019,0;4,1.7321,0;7.634,-14.9019,0;9.366,-7.9019,0;9.366,-1.9019,0;5,1.732,0;7.634,-15.9019,0;9.366,-6.9019,0;9.366,-2.9019,0;9.366,-5.9019,0;9.366,-3.9019,0;9.366,-4.9019,0;8.5,7.5981,0;8.5,1.5981,0;8.5,3.5981,0;8.5,8.5981,0;8.5,2.5981,0;8.5,9.5981,0;10.2321,.5981,0;7.5,.866,0;10,7.732,0;7.5,5.5981,0;10,9.4641,0;9.5,5.5981,0;8.5,.5981,0;7.5,2.5981,0;8.5,6.5981,0;8.5,4.5981,0;8.5,5.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,3.0311,0;8.933,-12.6519,0;8.067,-10.1519,0;.25,-3.8971,0;1.75,1.299,0;7.201,-12.6519,0;9.799,-10.1519,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.134,-17.9019,0;7.134,-17.9019,0;7.634,-18.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;8,-11.4019,0;9,-11.4019,0;-1,-2.9641,0;-1,-3.9641,0;3,2.2321,0;3,1.2321,0;8.134,-13.9019,0;7.134,-13.9019,0;8.866,-8.9019,0;9.866,-8.9019,0;9.866,-.9019,0;8.866,-.9019,0;6,1.232,0;6,2.232,0;7.134,-16.9019,0;8.134,-16.9019,0;4,2.2321,0;4,1.2321,0;8.134,-14.9019,0;7.134,-14.9019,0;8.866,-7.9019,0;9.866,-7.9019,0;9.866,-1.9019,0;8.866,-1.9019,0;5,1.232,0;5,2.232,0;7.134,-15.9019,0;8.134,-15.9019,0;8.866,-6.9019,0;9.866,-6.9019,0;9.866,-2.9019,0;8.866,-2.9019,0;8.866,-5.9019,0;9.866,-5.9019,0;9.866,-3.9019,0;8.866,-3.9019,0;8.866,-4.9019,0;9.866,-4.9019,0;9,7.5981,0;8,7.5981,0;9,1.5981,0;8,1.5981,0;8,3.5981,0;9,3.5981,0;8,8.5981,0;9,2.5981,0;8,9.5981,0;9,9.5981,0;8.5,10.0981,0;
Duplicates	ChEBI180085_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180085_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180085_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180085_s0_p7.sdf