CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190208_s0_p7 (104303)

Formula C₄₇H₇₄NO₈P

MW 812.08

InChIKey KXAGMEXWNHUIQR-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 131

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 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.3

logP 11.4405

PSA 145.81

MR 241.833

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.973

PM7_Total_Energy_ev -9495.4958

PM7_Electronic_Energy_ev -131098.75782

PM7_Dipole_Debye 8.18421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev 0.262

PM7_COSMO_Area_square_ang 703.99

PM7_COSMO_Volue_cubic_ang 1121.7

PM7_Electron_Affinity_ev -0.262

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 9.435

PM7_Global_Hardness_ev 4.7175

PM7_Global_Softness_ev 0.21197668256491786

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -1.179375

PM7_Electrophilicity_ev 2.104025463698993

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[NH3+]

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/f/h48H

InChI_3D 1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/p+1/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t45-/m1/s1

AuxInfo 1/1/N:23,24,33,39,17,42,13,41,29,36,9,20,5,16,26,32,3,12,1,8,25,2,28,4,7,27,11,6,31,10,15,30,19,14,35,18,40,34,37,38,43,44,45,46,47,21,22,48,49,50,51,52,53,55,56,54,57/E:(51,52)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21;s22s34;s24;s35s37;s36;s39s41;;s43;;;s45s46;s43;d21;d22;;;s21s45;s22s47;s44;s46;d51s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;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;s48;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;8.134,12.9641,0;8.134,14.9641,0;-3,-1.7321,0;2,3.4641,0;9,12.4641,0;7.268,15.4641,0;-5,-1.7321,0;4,3.4641,0;9,10.4641,0;7.268,17.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,9.9641,0;6.4019,17.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;6.4019,22.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,13.9641,0;-4,-1.7321,0;3,3.4641,0;9,11.4641,0;7.268,16.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,8.9641,0;6.4019,18.9641,0;9.866,6.9641,0;6.5,4.3301,0;6.4019,21.9641,0;9.866,7.9641,0;6.4019,19.9641,0;6.4019,20.9641,0;9,-2.5359,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;8,.4641,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;9,1.4641,0;9,.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;7.701,12.7141,0;8.567,15.2141,0;-2.75,-2.1651,0;1.75,3.8971,0;9.433,12.7141,0;6.8349,15.2141,0;-5.25,-1.299,0;4.25,3.0311,0;8.567,10.2141,0;7.701,17.7141,0;-6,-2.5981,0;4.25,4.7631,0;10.299,10.2141,0;5.9689,17.7141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.9019,22.9641,0;5.9019,22.9641,0;6.4019,23.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;8.634,13.9641,0;7.634,13.9641,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;8.5,11.4641,0;9.5,11.4641,0;7.768,16.4641,0;6.768,16.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.366,8.9641,0;10.366,8.9641,0;6.9019,18.9641,0;5.9019,18.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;5.9019,21.9641,0;6.9019,21.9641,0;9.366,7.9641,0;10.366,7.9641,0;6.9019,19.9641,0;5.9019,19.9641,0;5.9019,20.9641,0;6.9019,20.9641,0;8.5,-2.5359,0;9.5,-2.5359,0;9.5,-1.5359,0;8.5,-1.5359,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;9.5,3.4641,0;8.5,-3.5359,0;9.5,-3.5359,0;9,-4.0359,0;

Duplicates ChEBI190208_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190208_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190208_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190208_s0_p7.sdf

Formula	C₄₇H₇₄NO₈P
MW	812.08
InChIKey	KXAGMEXWNHUIQR-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	131
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	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.3
logP	11.4405
PSA	145.81
MR	241.833
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.973
PM7_Total_Energy_ev	-9495.4958
PM7_Electronic_Energy_ev	-131098.75782
PM7_Dipole_Debye	8.18421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	0.262
PM7_COSMO_Area_square_ang	703.99
PM7_COSMO_Volue_cubic_ang	1121.7
PM7_Electron_Affinity_ev	-0.262
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	9.435
PM7_Global_Hardness_ev	4.7175
PM7_Global_Softness_ev	0.21197668256491786
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-1.179375
PM7_Electrophilicity_ev	2.104025463698993
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/f/h48H
InChI_3D	1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/p+1/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t45-/m1/s1
AuxInfo	1/1/N:23,24,33,39,17,42,13,41,29,36,9,20,5,16,26,32,3,12,1,8,25,2,28,4,7,27,11,6,31,10,15,30,19,14,35,18,40,34,37,38,43,44,45,46,47,21,22,48,49,50,51,52,53,55,56,54,57/E:(51,52)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21;s22s34;s24;s35s37;s36;s39s41;;s43;;;s45s46;s43;d21;d22;;;s21s45;s22s47;s44;s46;d51s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;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;s48;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;8.134,12.9641,0;8.134,14.9641,0;-3,-1.7321,0;2,3.4641,0;9,12.4641,0;7.268,15.4641,0;-5,-1.7321,0;4,3.4641,0;9,10.4641,0;7.268,17.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,9.9641,0;6.4019,17.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;6.4019,22.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,13.9641,0;-4,-1.7321,0;3,3.4641,0;9,11.4641,0;7.268,16.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,8.9641,0;6.4019,18.9641,0;9.866,6.9641,0;6.5,4.3301,0;6.4019,21.9641,0;9.866,7.9641,0;6.4019,19.9641,0;6.4019,20.9641,0;9,-2.5359,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;8,.4641,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;9,1.4641,0;9,.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;7.701,12.7141,0;8.567,15.2141,0;-2.75,-2.1651,0;1.75,3.8971,0;9.433,12.7141,0;6.8349,15.2141,0;-5.25,-1.299,0;4.25,3.0311,0;8.567,10.2141,0;7.701,17.7141,0;-6,-2.5981,0;4.25,4.7631,0;10.299,10.2141,0;5.9689,17.7141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.9019,22.9641,0;5.9019,22.9641,0;6.4019,23.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;8.634,13.9641,0;7.634,13.9641,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;8.5,11.4641,0;9.5,11.4641,0;7.768,16.4641,0;6.768,16.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.366,8.9641,0;10.366,8.9641,0;6.9019,18.9641,0;5.9019,18.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;5.9019,21.9641,0;6.9019,21.9641,0;9.366,7.9641,0;10.366,7.9641,0;6.9019,19.9641,0;5.9019,19.9641,0;5.9019,20.9641,0;6.9019,20.9641,0;8.5,-2.5359,0;9.5,-2.5359,0;9.5,-1.5359,0;8.5,-1.5359,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;9.5,3.4641,0;8.5,-3.5359,0;9.5,-3.5359,0;9,-4.0359,0;
Duplicates	ChEBI190208_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190208_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190208_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190208_s0_p7.sdf