CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188091_s0_p0 (102454)

Formula C₄₀H₇₂NO₈P

MW 725.98

InChIKey FHBGEAHDFKVQOS-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 121

Rotat_Bonds 39

Unbranched_Chain 17

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 10.43

logP 11.4709

PSA 144.19

MR 209.771

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.53779

PM7_Total_Energy_ev -8613.29424

PM7_Electronic_Energy_ev -112957.6215

PM7_Dipole_Debye 4.43877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 660.47

PM7_COSMO_Volue_cubic_ang 1013.13

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 8.899

PM7_Global_Hardness_ev 4.4495

PM7_Global_Softness_ev 0.2247443532981234

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.112375

PM7_Electrophilicity_ev 2.8211158838071695

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-heptadec-9-enoyl]oxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C40H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,16-19,23,25,38H,3-10,12,14-15,20-22,24,26-37,41H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,16-19,23,25,38H,3-10,12,14-15,20-22,24,26-37,41H2,1-2H3,(H,44,45)/b13-11-,18-16-,19-17-,25-23-/t38-/m1/s1

AuxInfo 1/1/N:11,12,21,22,29,30,24,34,16,31,6,25,4,17,14,7,2,8,1,18,13,26,3,32,5,35,15,33,23,27,28,19,20,36,37,38,39,40,9,10,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:11,12,21,22,29,30,24,34,16,31,6,25,4,17,14,7,2,8,1,18,13,26,3,32,5,35,15,33,23,27,28,19,20,36,37,38,39,40,9,10,41,42,43,45,44,46,48,49,47,50/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20s23;s21s24;s22;s25;s26;s27;s30s31;s32s33;;s36;;;s38s39;s36;d9;d10;;;s9s38;s10s40;s37;s39;d44s45s48s49;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;s41;s41;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;6,-7.5359,0;6.866,-7.0359,0;6.866,.9641,0;4.5,2.5981,0;-.5,-6.0622,0;6,-14.5359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;6,-8.5359,0;6.866,-6.0359,0;6.866,-.0359,0;3.5,2.5981,0;-1,-5.1962,0;6,-13.5359,0;1.5,2.5981,0;-2,-3.4641,0;6,-9.5359,0;6.866,-5.0359,0;6.866,-1.0359,0;2.5,2.5981,0;-1.5,-4.3301,0;6,-12.5359,0;6,-10.5359,0;6.866,-4.0359,0;6.866,-2.0359,0;6,-11.5359,0;6.866,-3.0359,0;3,6.4641,0;4,6.4641,0;6,2.4641,0;6,4.4641,0;6,3.4641,0;2,6.4641,0;7.7321,1.4641,0;5,1.7321,0;6,7.4641,0;7,6.4641,0;6,1.4641,0;5,3.4641,0;5,6.4641,0;6,5.4641,0;6,6.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;5.567,-7.2859,0;7.299,-7.2859,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;6.5,-14.5359,0;5.5,-14.5359,0;6,-15.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;6.5,-8.5359,0;5.5,-8.5359,0;6.366,-6.0359,0;7.366,-6.0359,0;7.366,-.0359,0;6.366,-.0359,0;3.5,2.0981,0;3.5,3.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;5.5,-13.5359,0;6.5,-13.5359,0;1.5,3.0981,0;1.5,2.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;6.5,-9.5359,0;5.5,-9.5359,0;6.366,-5.0359,0;7.366,-5.0359,0;7.366,-1.0359,0;6.366,-1.0359,0;2.5,2.0981,0;2.5,3.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5.5,-12.5359,0;6.5,-12.5359,0;6.5,-10.5359,0;5.5,-10.5359,0;6.366,-4.0359,0;7.366,-4.0359,0;7.366,-2.0359,0;6.366,-2.0359,0;5.5,-11.5359,0;6.5,-11.5359,0;6.366,-3.0359,0;7.366,-3.0359,0;3,5.9641,0;3,6.9641,0;4,6.9641,0;4,5.9641,0;6.5,2.4641,0;5.5,2.4641,0;5.5,4.4641,0;6.5,4.4641,0;6.5,3.4641,0;1.75,6.0311,0;1.75,6.8971,0;7.25,6.8971,0;

Duplicates ChEBI188091_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188091_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188091_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188091_s0_p0.sdf

Formula	C₄₀H₇₂NO₈P
MW	725.98
InChIKey	FHBGEAHDFKVQOS-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	121
Rotat_Bonds	39
Unbranched_Chain	17
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	10.43
logP	11.4709
PSA	144.19
MR	209.771
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.53779
PM7_Total_Energy_ev	-8613.29424
PM7_Electronic_Energy_ev	-112957.6215
PM7_Dipole_Debye	4.43877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	660.47
PM7_COSMO_Volue_cubic_ang	1013.13
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	8.899
PM7_Global_Hardness_ev	4.4495
PM7_Global_Softness_ev	0.2247443532981234
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.112375
PM7_Electrophilicity_ev	2.8211158838071695
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-heptadec-9-enoyl]oxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C40H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,16-19,23,25,38H,3-10,12,14-15,20-22,24,26-37,41H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,16-19,23,25,38H,3-10,12,14-15,20-22,24,26-37,41H2,1-2H3,(H,44,45)/b13-11-,18-16-,19-17-,25-23-/t38-/m1/s1
AuxInfo	1/1/N:11,12,21,22,29,30,24,34,16,31,6,25,4,17,14,7,2,8,1,18,13,26,3,32,5,35,15,33,23,27,28,19,20,36,37,38,39,40,9,10,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:11,12,21,22,29,30,24,34,16,31,6,25,4,17,14,7,2,8,1,18,13,26,3,32,5,35,15,33,23,27,28,19,20,36,37,38,39,40,9,10,41,42,43,45,44,46,48,49,47,50/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20s23;s21s24;s22;s25;s26;s27;s30s31;s32s33;;s36;;;s38s39;s36;d9;d10;;;s9s38;s10s40;s37;s39;d44s45s48s49;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;s41;s41;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;6,-7.5359,0;6.866,-7.0359,0;6.866,.9641,0;4.5,2.5981,0;-.5,-6.0622,0;6,-14.5359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;6,-8.5359,0;6.866,-6.0359,0;6.866,-.0359,0;3.5,2.5981,0;-1,-5.1962,0;6,-13.5359,0;1.5,2.5981,0;-2,-3.4641,0;6,-9.5359,0;6.866,-5.0359,0;6.866,-1.0359,0;2.5,2.5981,0;-1.5,-4.3301,0;6,-12.5359,0;6,-10.5359,0;6.866,-4.0359,0;6.866,-2.0359,0;6,-11.5359,0;6.866,-3.0359,0;3,6.4641,0;4,6.4641,0;6,2.4641,0;6,4.4641,0;6,3.4641,0;2,6.4641,0;7.7321,1.4641,0;5,1.7321,0;6,7.4641,0;7,6.4641,0;6,1.4641,0;5,3.4641,0;5,6.4641,0;6,5.4641,0;6,6.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;5.567,-7.2859,0;7.299,-7.2859,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;6.5,-14.5359,0;5.5,-14.5359,0;6,-15.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;6.5,-8.5359,0;5.5,-8.5359,0;6.366,-6.0359,0;7.366,-6.0359,0;7.366,-.0359,0;6.366,-.0359,0;3.5,2.0981,0;3.5,3.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;5.5,-13.5359,0;6.5,-13.5359,0;1.5,3.0981,0;1.5,2.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;6.5,-9.5359,0;5.5,-9.5359,0;6.366,-5.0359,0;7.366,-5.0359,0;7.366,-1.0359,0;6.366,-1.0359,0;2.5,2.0981,0;2.5,3.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5.5,-12.5359,0;6.5,-12.5359,0;6.5,-10.5359,0;5.5,-10.5359,0;6.366,-4.0359,0;7.366,-4.0359,0;7.366,-2.0359,0;6.366,-2.0359,0;5.5,-11.5359,0;6.5,-11.5359,0;6.366,-3.0359,0;7.366,-3.0359,0;3,5.9641,0;3,6.9641,0;4,6.9641,0;4,5.9641,0;6.5,2.4641,0;5.5,2.4641,0;5.5,4.4641,0;6.5,4.4641,0;6.5,3.4641,0;1.75,6.0311,0;1.75,6.8971,0;7.25,6.8971,0;
Duplicates	ChEBI188091_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188091_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188091_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188091_s0_p0.sdf