CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188185_s0_p0 (102541)

Formula C₄₆H₈₀NO₈P

MW 806.11

InChIKey PITVJCPCBXGCHJ-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 135

Rotat_Bonds 43

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.5

logP 13.3635

PSA 144.19

MR 237.665

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.32397

PM7_Total_Energy_ev -9457.63581

PM7_Electronic_Energy_ev -125205.02005

PM7_Dipole_Debye 5.08526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 811.01

PM7_COSMO_Volue_cubic_ang 1153.54

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 9.266

PM7_Global_Hardness_ev 4.633

PM7_Global_Softness_ev 0.2158428663932657

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.15825

PM7_Electrophilicity_ev 2.6958778329376214

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-nonadecanoyloxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O

InChI 1/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/f/h50H

InChI_3D 1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33-/t44-/m1/s1

AuxInfo 1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,40,1,41,17,2,4,39,19,37,6,35,8,33,21,31,10,29,12,27,23,24,25,42,43,44,45,46,13,14,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,40,1,41,17,2,4,39,19,37,6,35,8,33,21,31,10,29,12,27,23,24,25,42,43,44,45,46,13,14,47,48,49,51,50,52,54,55,53,56/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13;s14s23;s16;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;s42;;;s44s45;s42;d13;d14;;;s13s44;s14s46;s43;s45;d50s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s44;s45;s45;s46;s47;s47;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;-5,-1.7321,0;4,1.7321,0;-5.5,-2.5981,0;4.5,.866,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;9.866,-18.768,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;-5,-3.4641,0;5.5,.866,0;9.866,-1.768,0;6.5,.866,0;9.866,-17.768,0;9.866,-2.768,0;9.866,-16.768,0;9.866,-3.768,0;9.866,-15.768,0;9.866,-4.768,0;9.866,-14.768,0;9.866,-5.768,0;9.866,-13.768,0;9.866,-6.768,0;9.866,-12.768,0;9.866,-7.768,0;9.866,-11.768,0;9.866,-8.768,0;9.866,-10.768,0;9.866,-9.768,0;6,4.7321,0;7,4.732,0;9,.732,0;9,2.732,0;9,1.732,0;5,4.7321,0;10.732,-.268,0;8,0,0;9,5.732,0;10,4.732,0;9,-.268,0;8,1.732,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;-5.25,-1.299,0;4.25,2.1651,0;-6,-2.5981,0;4.25,.433,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,-18.768,0;9.366,-18.768,0;9.866,-19.268,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;9.366,-17.768,0;10.366,-17.768,0;10.366,-2.768,0;9.366,-2.768,0;9.366,-16.768,0;10.366,-16.768,0;10.366,-3.768,0;9.366,-3.768,0;9.366,-15.768,0;10.366,-15.768,0;10.366,-4.768,0;9.366,-4.768,0;9.366,-14.768,0;10.366,-14.768,0;10.366,-5.768,0;9.366,-5.768,0;9.366,-13.768,0;10.366,-13.768,0;10.366,-6.768,0;9.366,-6.768,0;9.366,-12.768,0;10.366,-12.768,0;10.366,-7.768,0;9.366,-7.768,0;9.366,-11.768,0;10.366,-11.768,0;10.366,-8.768,0;9.366,-8.768,0;9.366,-10.768,0;10.366,-10.768,0;10.366,-9.768,0;9.366,-9.768,0;6,4.2321,0;6,5.2321,0;7,5.232,0;7,4.232,0;9.5,.732,0;8.5,.732,0;8.5,2.732,0;9.5,2.732,0;9.5,1.732,0;4.75,4.299,0;4.75,5.1651,0;10.25,5.1651,0;

Duplicates ChEBI188185_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188185_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188185_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188185_s0_p0.sdf

Formula	C₄₆H₈₀NO₈P
MW	806.11
InChIKey	PITVJCPCBXGCHJ-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	135
Rotat_Bonds	43
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.5
logP	13.3635
PSA	144.19
MR	237.665
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.32397
PM7_Total_Energy_ev	-9457.63581
PM7_Electronic_Energy_ev	-125205.02005
PM7_Dipole_Debye	5.08526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	811.01
PM7_COSMO_Volue_cubic_ang	1153.54
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	9.266
PM7_Global_Hardness_ev	4.633
PM7_Global_Softness_ev	0.2158428663932657
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.15825
PM7_Electrophilicity_ev	2.6958778329376214
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-nonadecanoyloxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/f/h50H
InChI_3D	1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33-/t44-/m1/s1
AuxInfo	1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,40,1,41,17,2,4,39,19,37,6,35,8,33,21,31,10,29,12,27,23,24,25,42,43,44,45,46,13,14,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,40,1,41,17,2,4,39,19,37,6,35,8,33,21,31,10,29,12,27,23,24,25,42,43,44,45,46,13,14,47,48,49,51,50,52,54,55,53,56/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13;s14s23;s16;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;s42;;;s44s45;s42;d13;d14;;;s13s44;s14s46;s43;s45;d50s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s44;s45;s45;s46;s47;s47;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;-5,-1.7321,0;4,1.7321,0;-5.5,-2.5981,0;4.5,.866,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;9.866,-18.768,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;-5,-3.4641,0;5.5,.866,0;9.866,-1.768,0;6.5,.866,0;9.866,-17.768,0;9.866,-2.768,0;9.866,-16.768,0;9.866,-3.768,0;9.866,-15.768,0;9.866,-4.768,0;9.866,-14.768,0;9.866,-5.768,0;9.866,-13.768,0;9.866,-6.768,0;9.866,-12.768,0;9.866,-7.768,0;9.866,-11.768,0;9.866,-8.768,0;9.866,-10.768,0;9.866,-9.768,0;6,4.7321,0;7,4.732,0;9,.732,0;9,2.732,0;9,1.732,0;5,4.7321,0;10.732,-.268,0;8,0,0;9,5.732,0;10,4.732,0;9,-.268,0;8,1.732,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;-5.25,-1.299,0;4.25,2.1651,0;-6,-2.5981,0;4.25,.433,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,-18.768,0;9.366,-18.768,0;9.866,-19.268,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;9.366,-17.768,0;10.366,-17.768,0;10.366,-2.768,0;9.366,-2.768,0;9.366,-16.768,0;10.366,-16.768,0;10.366,-3.768,0;9.366,-3.768,0;9.366,-15.768,0;10.366,-15.768,0;10.366,-4.768,0;9.366,-4.768,0;9.366,-14.768,0;10.366,-14.768,0;10.366,-5.768,0;9.366,-5.768,0;9.366,-13.768,0;10.366,-13.768,0;10.366,-6.768,0;9.366,-6.768,0;9.366,-12.768,0;10.366,-12.768,0;10.366,-7.768,0;9.366,-7.768,0;9.366,-11.768,0;10.366,-11.768,0;10.366,-8.768,0;9.366,-8.768,0;9.366,-10.768,0;10.366,-10.768,0;10.366,-9.768,0;9.366,-9.768,0;6,4.2321,0;6,5.2321,0;7,5.232,0;7,4.232,0;9.5,.732,0;8.5,.732,0;8.5,2.732,0;9.5,2.732,0;9.5,1.732,0;4.75,4.299,0;4.75,5.1651,0;10.25,5.1651,0;
Duplicates	ChEBI188185_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188185_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188185_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188185_s0_p0.sdf