CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184126_s0_p7 (98849)

Formula C₄₄H₈₀NO₈P

MW 782.09

InChIKey YYQUSVZFJYUVEJ-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 43

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.75

logP 11.6142

PSA 145.81

MR 230.256

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -486.45988

PM7_Total_Energy_ev -9212.56448

PM7_Electronic_Energy_ev -122145.9397

PM7_Dipole_Debye 9.97163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev 0.628

PM7_COSMO_Area_square_ang 736.05

PM7_COSMO_Volue_cubic_ang 1153.15

PM7_Electron_Affinity_ev -0.628

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 9.69

PM7_Global_Hardness_ev 4.845

PM7_Global_Softness_ev 0.20639834881320948

PM7_Chemical_Potential_ev -4.217

PM7_Electronigativity_ev 4.217

PM7_Back_Donation_Energy_ev -1.21125

PM7_Electrophilicity_ev 1.8352001031991745

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-[(~{Z})-nonadec-9-enoyl]oxy-propyl] phosphate

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

Canonical_SMILES CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-23,25,42H,3-10,12,14-16,18,21,24,26-41,45H2,1-2H3,(H,48,49)/f/h45H

InChI_3D 1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-23,25,42H,3-10,12,14-16,18,21,24,26-41,45H2,1-2H3,(H,48,49)/p+1/b13-11-,19-17-,22-20-,25-23-/t42-/m1/s1

AuxInfo 1/1/N:11,12,21,22,29,30,23,36,15,39,5,38,3,33,13,26,1,18,2,8,14,7,4,17,6,25,16,32,24,37,31,34,35,27,28,19,20,40,41,42,43,44,9,10,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s26;s27;s28s31;s30;s32s34;s33;s36s38;;s40;;;s42s43;s40;d9;d10;;;s9s42;s10s44;s41;s43;d48s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s45;s45;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.366,-11.366,0;-11.5,-11.866,0;-12.366,-3.366,0;-10,-1.7321,0;4.5,2.5981,0;-11.5,-20.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.366,-10.366,0;-11.5,-12.866,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-11.5,-19.866,0;1.5,2.5981,0;-5,-1.7321,0;-12.366,-9.366,0;-11.5,-13.866,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-11.5,-18.866,0;-6,-1.7321,0;-12.366,-8.366,0;-11.5,-14.866,0;-12.366,-6.366,0;-7,-1.7321,0;-11.5,-17.866,0;-12.366,-7.366,0;-11.5,-15.866,0;-11.5,-16.866,0;-11.5,5.134,0;-11.5,4.134,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-11.5,6.134,0;-13.232,-2.866,0;-10.5,-2.5981,0;-10.5,2.134,0;-12.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,3.134,0;-11.5,1.134,0;-11.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-12.799,-11.616,0;-11.067,-11.616,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12,-20.866,0;-11,-20.866,0;-11.5,-21.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-11.866,-10.366,0;-12.866,-10.366,0;-12,-12.866,0;-11,-12.866,0;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11,-19.866,0;-12,-19.866,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-11.866,-9.366,0;-12.866,-9.366,0;-12,-13.866,0;-11,-13.866,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11,-18.866,0;-12,-18.866,0;-6,-1.2321,0;-6,-2.2321,0;-11.866,-8.366,0;-12.866,-8.366,0;-12,-14.866,0;-11,-14.866,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11,-17.866,0;-12,-17.866,0;-11.866,-7.366,0;-12.866,-7.366,0;-12,-15.866,0;-11,-15.866,0;-11,-16.866,0;-12,-16.866,0;-11,5.134,0;-12,5.134,0;-12,4.134,0;-11,4.134,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-11,6.134,0;-12,6.134,0;-11.5,6.634,0;

Duplicates ChEBI184126_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184126_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184126_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184126_s0_p7.sdf

Formula	C₄₄H₈₀NO₈P
MW	782.09
InChIKey	YYQUSVZFJYUVEJ-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	43
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.75
logP	11.6142
PSA	145.81
MR	230.256
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-486.45988
PM7_Total_Energy_ev	-9212.56448
PM7_Electronic_Energy_ev	-122145.9397
PM7_Dipole_Debye	9.97163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	0.628
PM7_COSMO_Area_square_ang	736.05
PM7_COSMO_Volue_cubic_ang	1153.15
PM7_Electron_Affinity_ev	-0.628
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	9.69
PM7_Global_Hardness_ev	4.845
PM7_Global_Softness_ev	0.20639834881320948
PM7_Chemical_Potential_ev	-4.217
PM7_Electronigativity_ev	4.217
PM7_Back_Donation_Energy_ev	-1.21125
PM7_Electrophilicity_ev	1.8352001031991745
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-[(~{Z})-nonadec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCCCCC
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-23,25,42H,3-10,12,14-16,18,21,24,26-41,45H2,1-2H3,(H,48,49)/f/h45H
InChI_3D	1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-23,25,42H,3-10,12,14-16,18,21,24,26-41,45H2,1-2H3,(H,48,49)/p+1/b13-11-,19-17-,22-20-,25-23-/t42-/m1/s1
AuxInfo	1/1/N:11,12,21,22,29,30,23,36,15,39,5,38,3,33,13,26,1,18,2,8,14,7,4,17,6,25,16,32,24,37,31,34,35,27,28,19,20,40,41,42,43,44,9,10,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s26;s27;s28s31;s30;s32s34;s33;s36s38;;s40;;;s42s43;s40;d9;d10;;;s9s42;s10s44;s41;s43;d48s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s45;s45;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.366,-11.366,0;-11.5,-11.866,0;-12.366,-3.366,0;-10,-1.7321,0;4.5,2.5981,0;-11.5,-20.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.366,-10.366,0;-11.5,-12.866,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-11.5,-19.866,0;1.5,2.5981,0;-5,-1.7321,0;-12.366,-9.366,0;-11.5,-13.866,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-11.5,-18.866,0;-6,-1.7321,0;-12.366,-8.366,0;-11.5,-14.866,0;-12.366,-6.366,0;-7,-1.7321,0;-11.5,-17.866,0;-12.366,-7.366,0;-11.5,-15.866,0;-11.5,-16.866,0;-11.5,5.134,0;-11.5,4.134,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-11.5,6.134,0;-13.232,-2.866,0;-10.5,-2.5981,0;-10.5,2.134,0;-12.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,3.134,0;-11.5,1.134,0;-11.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-12.799,-11.616,0;-11.067,-11.616,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12,-20.866,0;-11,-20.866,0;-11.5,-21.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-11.866,-10.366,0;-12.866,-10.366,0;-12,-12.866,0;-11,-12.866,0;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11,-19.866,0;-12,-19.866,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-11.866,-9.366,0;-12.866,-9.366,0;-12,-13.866,0;-11,-13.866,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11,-18.866,0;-12,-18.866,0;-6,-1.2321,0;-6,-2.2321,0;-11.866,-8.366,0;-12.866,-8.366,0;-12,-14.866,0;-11,-14.866,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11,-17.866,0;-12,-17.866,0;-11.866,-7.366,0;-12.866,-7.366,0;-12,-15.866,0;-11,-15.866,0;-11,-16.866,0;-12,-16.866,0;-11,5.134,0;-12,5.134,0;-12,4.134,0;-11,4.134,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-11,6.134,0;-12,6.134,0;-11.5,6.634,0;
Duplicates	ChEBI184126_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184126_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184126_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184126_s0_p7.sdf