CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190467_s0_p0 (104471)

Formula C₄₃H₇₄NO₈P

MW 764.03

InChIKey CNFOLWFURRWWGX-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 40

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 11.02

logP 12.1932

PSA 144.19

MR 223.244

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.50441

PM7_Total_Energy_ev -9007.76126

PM7_Electronic_Energy_ev -117584.82276

PM7_Dipole_Debye 2.15312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 748.42

PM7_COSMO_Volue_cubic_ang 1078.39

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 2.8577490355157154

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxy-propyl] (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)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

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

InChI 1/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,29,31,41H,3-4,6,8-10,12,14-16,19,22-23,26-28,30,32-40,44H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,29,31,41H,3-4,6,8-10,12,14-16,19,22-23,26-28,30,32-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,25-24-,31-29-/t41-/m1/s1

AuxInfo 1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,1,17,2,4,19,37,6,8,35,21,33,10,31,12,29,23,27,24,25,39,40,41,42,43,13,14,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,1,17,2,4,19,37,6,8,35,21,33,10,31,12,29,23,27,24,25,39,40,41,42,43,13,14,44,45,46,48,47,49,51,52,50,53/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s14;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;s39;;;s41s42;s39;d13;d14;;;s13s41;s14s43;s40;s42;d47s48s51s52;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;s44;s44;s48;/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;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;9.134,1.9641,0;-4.5,-4.3301,0;9.134,-13.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;9.134,.9641,0;9.134,-12.0359,0;9.134,-.0359,0;9.134,-11.0359,0;9.134,-1.0359,0;9.134,-10.0359,0;9.134,-2.0359,0;9.134,-9.0359,0;9.134,-3.0359,0;9.134,-8.0359,0;9.134,-4.0359,0;9.134,-7.0359,0;9.134,-5.0359,0;9.134,-6.0359,0;13,.4641,0;13,1.4641,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;13,-.5359,0;8,5.1962,0;8.268,2.4641,0;14,3.4641,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;13,2.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,-13.0359,0;9.634,-13.0359,0;9.134,-13.5359,0;-.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;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;9.634,-12.0359,0;8.634,-12.0359,0;8.634,-.0359,0;9.634,-.0359,0;9.634,-11.0359,0;8.634,-11.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-10.0359,0;8.634,-10.0359,0;8.634,-2.0359,0;9.634,-2.0359,0;9.634,-9.0359,0;8.634,-9.0359,0;8.634,-3.0359,0;9.634,-3.0359,0;9.634,-8.0359,0;8.634,-8.0359,0;8.634,-4.0359,0;9.634,-4.0359,0;9.634,-7.0359,0;8.634,-7.0359,0;8.634,-5.0359,0;9.634,-5.0359,0;9.634,-6.0359,0;8.634,-6.0359,0;12.5,.4641,0;13.5,.4641,0;13.5,1.4641,0;12.5,1.4641,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;12.567,-.7859,0;13.433,-.7859,0;13.433,4.7141,0;

Duplicates ChEBI190467_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190467_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190467_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190467_s0_p0.sdf

Formula	C₄₃H₇₄NO₈P
MW	764.03
InChIKey	CNFOLWFURRWWGX-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	40
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	11.02
logP	12.1932
PSA	144.19
MR	223.244
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.50441
PM7_Total_Energy_ev	-9007.76126
PM7_Electronic_Energy_ev	-117584.82276
PM7_Dipole_Debye	2.15312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	748.42
PM7_COSMO_Volue_cubic_ang	1078.39
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	2.8577490355157154
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxy-propyl] (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)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,29,31,41H,3-4,6,8-10,12,14-16,19,22-23,26-28,30,32-40,44H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,29,31,41H,3-4,6,8-10,12,14-16,19,22-23,26-28,30,32-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,25-24-,31-29-/t41-/m1/s1
AuxInfo	1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,1,17,2,4,19,37,6,8,35,21,33,10,31,12,29,23,27,24,25,39,40,41,42,43,13,14,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,1,17,2,4,19,37,6,8,35,21,33,10,31,12,29,23,27,24,25,39,40,41,42,43,13,14,44,45,46,48,47,49,51,52,50,53/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s14;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;s39;;;s41s42;s39;d13;d14;;;s13s41;s14s43;s40;s42;d47s48s51s52;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;s44;s44;s48;/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;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;9.134,1.9641,0;-4.5,-4.3301,0;9.134,-13.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;9.134,.9641,0;9.134,-12.0359,0;9.134,-.0359,0;9.134,-11.0359,0;9.134,-1.0359,0;9.134,-10.0359,0;9.134,-2.0359,0;9.134,-9.0359,0;9.134,-3.0359,0;9.134,-8.0359,0;9.134,-4.0359,0;9.134,-7.0359,0;9.134,-5.0359,0;9.134,-6.0359,0;13,.4641,0;13,1.4641,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;13,-.5359,0;8,5.1962,0;8.268,2.4641,0;14,3.4641,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;13,2.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,-13.0359,0;9.634,-13.0359,0;9.134,-13.5359,0;-.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;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;9.634,-12.0359,0;8.634,-12.0359,0;8.634,-.0359,0;9.634,-.0359,0;9.634,-11.0359,0;8.634,-11.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-10.0359,0;8.634,-10.0359,0;8.634,-2.0359,0;9.634,-2.0359,0;9.634,-9.0359,0;8.634,-9.0359,0;8.634,-3.0359,0;9.634,-3.0359,0;9.634,-8.0359,0;8.634,-8.0359,0;8.634,-4.0359,0;9.634,-4.0359,0;9.634,-7.0359,0;8.634,-7.0359,0;8.634,-5.0359,0;9.634,-5.0359,0;9.634,-6.0359,0;8.634,-6.0359,0;12.5,.4641,0;13.5,.4641,0;13.5,1.4641,0;12.5,1.4641,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;12.567,-.7859,0;13.433,-.7859,0;13.433,4.7141,0;
Duplicates	ChEBI190467_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190467_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190467_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190467_s0_p0.sdf