CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189959_s0_p7 (104069)

Formula C₄₇H₇₆NO₈P

MW 814.09

InChIKey MGWDEKFWZSTCTN-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 40

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.85

logP 10.7869

PSA 122.61

MR 242.496

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.43451

PM7_Total_Energy_ev -9522.86844

PM7_Electronic_Energy_ev -137146.03757

PM7_Dipole_Debye 17.33007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.863

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 694.22

PM7_COSMO_Volue_cubic_ang 1184.8

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 7.863

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -4.2365

PM7_Electronigativity_ev 4.2365

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 2.474552909141045

OPENEYE_Name 2-(dimethylammonio)ethyl [(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[NH+](C)C

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH+](C)C)O

InChI 1/C47H76NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-21,23-25,28-31,34,36,45H,5-6,8,10-12,17-18,22,26-27,32-33,35,37-44H2,1-4H3,(H,51,52)/f/h48H

InChI_3D 1S/C47H76NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-21,23-25,28-31,34,36,45H,5-6,8,10-12,17-18,22,26-27,32-33,35,37-44H2,1-4H3,(H,51,52)/p+1/b9-7-,15-13-,16-14-,21-19-,24-23-,25-20-,30-28-,31-29-,36-34-/t45-/m0/s1

AuxInfo 1/1/N:21,22,23,24,32,38,15,42,11,40,28,35,7,18,5,14,26,31,3,10,1,25,2,4,9,27,30,6,13,8,17,29,34,12,39,16,41,33,36,37,43,44,45,46,47,19,20,48,49,50,51,52,53,55,56,54,57/E:(3,4)(51,52)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19;s20s33;s22;s34;s35;s36s39;s38s40;;s43;;;s45s46;s23s24s43;d19;d20;;;s19s45;s20s47;s44;s46;d51s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;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;s46;s47;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;2,1.7321,0;9,11.732,0;8.134,12.232,0;-5,-1.7321,0;4,1.7321,0;9,9.732,0;8.134,14.232,0;-5.5,-2.5981,0;4.5,2.5981,0;9.866,9.232,0;7.268,14.732,0;9.866,4.232,0;7.5,2.5981,0;-4.5,-4.3301,0;7.268,19.732,0;8,-5.268,0;9,-6.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;9,10.732,0;8.134,13.232,0;-5,-3.4641,0;5.5,2.5981,0;9.866,8.232,0;7.268,15.732,0;9.866,5.232,0;6.5,2.5981,0;7.268,18.732,0;9.866,7.232,0;7.268,16.732,0;9.866,6.232,0;7.268,17.732,0;9,-4.268,0;9,-3.268,0;9,2.732,0;9,.732,0;9,1.732,0;9,-5.268,0;10.7321,3.732,0;8,3.4641,0;8,-1.268,0;10,-1.268,0;9,3.732,0;8,1.732,0;9,-2.268,0;9,-.268,0;9,-1.268,0;.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;9.433,11.982,0;7.701,11.982,0;-5.25,-1.299,0;4.25,1.299,0;8.567,9.482,0;8.567,14.482,0;-6,-2.5981,0;4.25,3.0311,0;10.299,9.482,0;6.8349,14.482,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.768,19.732,0;6.768,19.732,0;7.268,20.232,0;8,-4.768,0;8,-5.768,0;7.5,-5.268,0;8.5,-6.268,0;9.5,-6.268,0;9,-6.768,0;-.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;8.5,10.732,0;9.5,10.732,0;8.634,13.232,0;7.634,13.232,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,2.0981,0;5.5,3.0981,0;9.366,8.232,0;10.366,8.232,0;7.768,15.732,0;6.768,15.732,0;10.366,5.232,0;9.366,5.232,0;6.5,3.0981,0;6.5,2.0981,0;6.768,18.732,0;7.768,18.732,0;9.366,7.232,0;10.366,7.232,0;7.768,16.732,0;6.768,16.732,0;10.366,6.232,0;9.366,6.232,0;6.768,17.732,0;7.768,17.732,0;8.5,-4.268,0;9.5,-4.268,0;9.5,-3.268,0;8.5,-3.268,0;9.5,2.732,0;8.5,2.732,0;8.5,.732,0;9.5,.732,0;9.5,1.732,0;9.5,-5.268,0;

Duplicates ChEBI189959_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189959_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189959_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189959_s0_p7.sdf

Formula	C₄₇H₇₆NO₈P
MW	814.09
InChIKey	MGWDEKFWZSTCTN-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	40
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.85
logP	10.7869
PSA	122.61
MR	242.496
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.43451
PM7_Total_Energy_ev	-9522.86844
PM7_Electronic_Energy_ev	-137146.03757
PM7_Dipole_Debye	17.33007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.863
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	694.22
PM7_COSMO_Volue_cubic_ang	1184.8
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	7.863
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-4.2365
PM7_Electronigativity_ev	4.2365
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	2.474552909141045
OPENEYE_Name	2-(dimethylammonio)ethyl [(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[NH+](C)C
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH+](C)C)O
InChI	1/C47H76NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-21,23-25,28-31,34,36,45H,5-6,8,10-12,17-18,22,26-27,32-33,35,37-44H2,1-4H3,(H,51,52)/f/h48H
InChI_3D	1S/C47H76NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-21,23-25,28-31,34,36,45H,5-6,8,10-12,17-18,22,26-27,32-33,35,37-44H2,1-4H3,(H,51,52)/p+1/b9-7-,15-13-,16-14-,21-19-,24-23-,25-20-,30-28-,31-29-,36-34-/t45-/m0/s1
AuxInfo	1/1/N:21,22,23,24,32,38,15,42,11,40,28,35,7,18,5,14,26,31,3,10,1,25,2,4,9,27,30,6,13,8,17,29,34,12,39,16,41,33,36,37,43,44,45,46,47,19,20,48,49,50,51,52,53,55,56,54,57/E:(3,4)(51,52)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19;s20s33;s22;s34;s35;s36s39;s38s40;;s43;;;s45s46;s23s24s43;d19;d20;;;s19s45;s20s47;s44;s46;d51s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;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;s46;s47;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;2,1.7321,0;9,11.732,0;8.134,12.232,0;-5,-1.7321,0;4,1.7321,0;9,9.732,0;8.134,14.232,0;-5.5,-2.5981,0;4.5,2.5981,0;9.866,9.232,0;7.268,14.732,0;9.866,4.232,0;7.5,2.5981,0;-4.5,-4.3301,0;7.268,19.732,0;8,-5.268,0;9,-6.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;9,10.732,0;8.134,13.232,0;-5,-3.4641,0;5.5,2.5981,0;9.866,8.232,0;7.268,15.732,0;9.866,5.232,0;6.5,2.5981,0;7.268,18.732,0;9.866,7.232,0;7.268,16.732,0;9.866,6.232,0;7.268,17.732,0;9,-4.268,0;9,-3.268,0;9,2.732,0;9,.732,0;9,1.732,0;9,-5.268,0;10.7321,3.732,0;8,3.4641,0;8,-1.268,0;10,-1.268,0;9,3.732,0;8,1.732,0;9,-2.268,0;9,-.268,0;9,-1.268,0;.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;9.433,11.982,0;7.701,11.982,0;-5.25,-1.299,0;4.25,1.299,0;8.567,9.482,0;8.567,14.482,0;-6,-2.5981,0;4.25,3.0311,0;10.299,9.482,0;6.8349,14.482,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.768,19.732,0;6.768,19.732,0;7.268,20.232,0;8,-4.768,0;8,-5.768,0;7.5,-5.268,0;8.5,-6.268,0;9.5,-6.268,0;9,-6.768,0;-.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;8.5,10.732,0;9.5,10.732,0;8.634,13.232,0;7.634,13.232,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,2.0981,0;5.5,3.0981,0;9.366,8.232,0;10.366,8.232,0;7.768,15.732,0;6.768,15.732,0;10.366,5.232,0;9.366,5.232,0;6.5,3.0981,0;6.5,2.0981,0;6.768,18.732,0;7.768,18.732,0;9.366,7.232,0;10.366,7.232,0;7.768,16.732,0;6.768,16.732,0;10.366,6.232,0;9.366,6.232,0;6.768,17.732,0;7.768,17.732,0;8.5,-4.268,0;9.5,-4.268,0;9.5,-3.268,0;8.5,-3.268,0;9.5,2.732,0;8.5,2.732,0;8.5,.732,0;9.5,.732,0;9.5,1.732,0;9.5,-5.268,0;
Duplicates	ChEBI189959_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189959_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189959_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189959_s0_p7.sdf