CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178757_s0_p0 (94850)

Formula C₄₁H₇₈NO₈P

MW 744.04

InChIKey FABHSSZZTSGZGF-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 128

Rotat_Bonds 42

Unbranched_Chain 18

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 12.64

logP 12.309

PSA 144.19

MR 215.526

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.17616

PM7_Total_Energy_ev -8818.88139

PM7_Electronic_Energy_ev -112755.26741

PM7_Dipole_Debye 5.50355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 735.37

PM7_COSMO_Volue_cubic_ang 1072.11

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 2.7978333712724788

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propyl] nonadecanoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

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

InChI 1/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,39H,3-9,11,13-15,17,19-38,42H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,39H,3-9,11,13-15,17,19-38,42H2,1-2H3,(H,45,46)/b12-10-,18-16-/t39-/m1/s1

AuxInfo 1/1/N:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,35,4,36,34,11,32,30,17,28,21,26,25,22,23,18,19,12,13,37,38,39,40,41,5,6,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,35,4,36,34,11,32,30,17,28,21,26,25,22,23,18,19,12,13,37,38,39,40,41,5,6,42,43,44,46,45,47,49,50,48,51/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d5;d6;;;s5s39;s6s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;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;s42;s42;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;1.5,-4.3301,0;9.866,22.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9.866,21.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;9.866,20.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,19.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,18.2321,0;9.866,9.2321,0;9.866,17.2321,0;9.866,10.2321,0;9.866,16.2321,0;9.866,11.2321,0;9.866,15.2321,0;9.866,12.2321,0;9.866,14.2321,0;9.866,13.2321,0;6,-1.2679,0;7,-1.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;5,-1.2679,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.366,22.2321,0;9.366,22.2321,0;9.866,22.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,21.2321,0;10.366,21.2321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;9.366,20.2321,0;10.366,20.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,19.2321,0;10.366,19.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,18.2321,0;10.366,18.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,17.2321,0;10.366,17.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,16.2321,0;10.366,16.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,12.2321,0;9.366,12.2321,0;9.366,14.2321,0;10.366,14.2321,0;10.366,13.2321,0;9.366,13.2321,0;6,-.7679,0;6,-1.7679,0;7,-1.7679,0;7,-.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;4.75,-.8349,0;4.75,-1.701,0;10.25,-1.701,0;

Duplicates ChEBI178757_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178757_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178757_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178757_s0_p0.sdf

Formula	C₄₁H₇₈NO₈P
MW	744.04
InChIKey	FABHSSZZTSGZGF-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	128
Rotat_Bonds	42
Unbranched_Chain	18
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	12.64
logP	12.309
PSA	144.19
MR	215.526
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.17616
PM7_Total_Energy_ev	-8818.88139
PM7_Electronic_Energy_ev	-112755.26741
PM7_Dipole_Debye	5.50355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	735.37
PM7_COSMO_Volue_cubic_ang	1072.11
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	2.7978333712724788
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propyl] nonadecanoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OCCN)O
InChI	1/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,39H,3-9,11,13-15,17,19-38,42H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,39H,3-9,11,13-15,17,19-38,42H2,1-2H3,(H,45,46)/b12-10-,18-16-/t39-/m1/s1
AuxInfo	1/1/N:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,35,4,36,34,11,32,30,17,28,21,26,25,22,23,18,19,12,13,37,38,39,40,41,5,6,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,35,4,36,34,11,32,30,17,28,21,26,25,22,23,18,19,12,13,37,38,39,40,41,5,6,42,43,44,46,45,47,49,50,48,51/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d5;d6;;;s5s39;s6s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;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;s42;s42;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;1.5,-4.3301,0;9.866,22.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9.866,21.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;9.866,20.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,19.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,18.2321,0;9.866,9.2321,0;9.866,17.2321,0;9.866,10.2321,0;9.866,16.2321,0;9.866,11.2321,0;9.866,15.2321,0;9.866,12.2321,0;9.866,14.2321,0;9.866,13.2321,0;6,-1.2679,0;7,-1.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;5,-1.2679,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.366,22.2321,0;9.366,22.2321,0;9.866,22.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,21.2321,0;10.366,21.2321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;9.366,20.2321,0;10.366,20.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,19.2321,0;10.366,19.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,18.2321,0;10.366,18.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,17.2321,0;10.366,17.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,16.2321,0;10.366,16.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,12.2321,0;9.366,12.2321,0;9.366,14.2321,0;10.366,14.2321,0;10.366,13.2321,0;9.366,13.2321,0;6,-.7679,0;6,-1.7679,0;7,-1.7679,0;7,-.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;4.75,-.8349,0;4.75,-1.701,0;10.25,-1.701,0;
Duplicates	ChEBI178757_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178757_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178757_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178757_s0_p0.sdf