CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178522_s0_p7 (94652)

Formula C₄₀H₇₆NO₈P

MW 730.02

InChIKey UPHGQGQEXSZGMI-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 41

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 11.49

logP 10.5018

PSA 145.81

MR 211.976

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -509.35362

PM7_Total_Energy_ev -8668.24282

PM7_Electronic_Energy_ev -103852.23674

PM7_Dipole_Debye 12.51371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev 0.649

PM7_COSMO_Area_square_ang 748.93

PM7_COSMO_Volue_cubic_ang 1051.31

PM7_Electron_Affinity_ev -0.649

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 9.672

PM7_Global_Hardness_ev 4.836

PM7_Global_Softness_ev 0.20678246484698098

PM7_Chemical_Potential_ev -4.187

PM7_Electronigativity_ev 4.187

PM7_Back_Donation_Energy_ev -1.209

PM7_Electrophilicity_ev 1.8125484904880067

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-tridecanoyloxy-propyl] phosphate

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

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C40H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-14-12-10-8-6-4-2/h11,13,16-17,38H,3-10,12,14-15,18-37,41H2,1-2H3,(H,44,45)/f/h41H

InChI_3D 1S/C40H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-14-12-10-8-6-4-2/h11,13,16-17,38H,3-10,12,14-15,18-37,41H2,1-2H3,(H,44,45)/p+1/b13-11-,17-16-/t38-/m1/s1

AuxInfo 1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,35,9,2,4,11,17,22,26,30,34,31,32,27,28,23,24,18,19,12,13,36,37,38,39,40,5,6,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31s33;;s36;;;s38s39;s36;d5;d6;;;s5s38;s6s40;s37;s39;d44s45s48s49;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;s41;s41;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.866,4.2321,0;11.5,2.5981,0;2,-5.1962,0;13.866,16.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13.866,15.2321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13.866,14.2321,0;2.5,2.5981,0;13.866,7.2321,0;8.5,2.5981,0;13.866,13.2321,0;3.5,2.5981,0;13.866,8.2321,0;7.5,2.5981,0;13.866,12.2321,0;4.5,2.5981,0;13.866,9.2321,0;6.5,2.5981,0;13.866,11.2321,0;5.5,2.5981,0;13.866,10.2321,0;13,-4.2679,0;13,-3.2679,0;13,2.7321,0;13,.7321,0;13,1.7321,0;13,-5.2679,0;14.732,3.7321,0;12,3.4641,0;12,-1.2679,0;14,-1.2679,0;13,3.7321,0;12,1.7321,0;13,-2.2679,0;13,-.2679,0;13,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;14.366,16.2321,0;13.366,16.2321,0;13.866,16.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;13.366,15.2321,0;14.366,15.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;13.366,14.2321,0;14.366,14.2321,0;2.5,2.0981,0;2.5,3.0981,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;13.366,13.2321,0;14.366,13.2321,0;3.5,2.0981,0;3.5,3.0981,0;14.366,8.2321,0;13.366,8.2321,0;7.5,3.0981,0;7.5,2.0981,0;13.366,12.2321,0;14.366,12.2321,0;4.5,2.0981,0;4.5,3.0981,0;14.366,9.2321,0;13.366,9.2321,0;6.5,3.0981,0;6.5,2.0981,0;13.366,11.2321,0;14.366,11.2321,0;5.5,2.0981,0;5.5,3.0981,0;14.366,10.2321,0;13.366,10.2321,0;12.5,-4.2679,0;13.5,-4.2679,0;13.5,-3.2679,0;12.5,-3.2679,0;13.5,2.7321,0;12.5,2.7321,0;12.5,.7321,0;13.5,.7321,0;13.5,1.7321,0;12.5,-5.2679,0;13.5,-5.2679,0;13,-5.7679,0;

Duplicates ChEBI178522_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178522_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178522_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178522_s0_p7.sdf

Formula	C₄₀H₇₆NO₈P
MW	730.02
InChIKey	UPHGQGQEXSZGMI-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	41
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	11.49
logP	10.5018
PSA	145.81
MR	211.976
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-509.35362
PM7_Total_Energy_ev	-8668.24282
PM7_Electronic_Energy_ev	-103852.23674
PM7_Dipole_Debye	12.51371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	0.649
PM7_COSMO_Area_square_ang	748.93
PM7_COSMO_Volue_cubic_ang	1051.31
PM7_Electron_Affinity_ev	-0.649
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	9.672
PM7_Global_Hardness_ev	4.836
PM7_Global_Softness_ev	0.20678246484698098
PM7_Chemical_Potential_ev	-4.187
PM7_Electronigativity_ev	4.187
PM7_Back_Donation_Energy_ev	-1.209
PM7_Electrophilicity_ev	1.8125484904880067
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-tridecanoyloxy-propyl] phosphate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C40H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-14-12-10-8-6-4-2/h11,13,16-17,38H,3-10,12,14-15,18-37,41H2,1-2H3,(H,44,45)/f/h41H
InChI_3D	1S/C40H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-14-12-10-8-6-4-2/h11,13,16-17,38H,3-10,12,14-15,18-37,41H2,1-2H3,(H,44,45)/p+1/b13-11-,17-16-/t38-/m1/s1
AuxInfo	1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,35,9,2,4,11,17,22,26,30,34,31,32,27,28,23,24,18,19,12,13,36,37,38,39,40,5,6,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31s33;;s36;;;s38s39;s36;d5;d6;;;s5s38;s6s40;s37;s39;d44s45s48s49;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;s41;s41;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.866,4.2321,0;11.5,2.5981,0;2,-5.1962,0;13.866,16.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13.866,15.2321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13.866,14.2321,0;2.5,2.5981,0;13.866,7.2321,0;8.5,2.5981,0;13.866,13.2321,0;3.5,2.5981,0;13.866,8.2321,0;7.5,2.5981,0;13.866,12.2321,0;4.5,2.5981,0;13.866,9.2321,0;6.5,2.5981,0;13.866,11.2321,0;5.5,2.5981,0;13.866,10.2321,0;13,-4.2679,0;13,-3.2679,0;13,2.7321,0;13,.7321,0;13,1.7321,0;13,-5.2679,0;14.732,3.7321,0;12,3.4641,0;12,-1.2679,0;14,-1.2679,0;13,3.7321,0;12,1.7321,0;13,-2.2679,0;13,-.2679,0;13,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;14.366,16.2321,0;13.366,16.2321,0;13.866,16.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;13.366,15.2321,0;14.366,15.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;13.366,14.2321,0;14.366,14.2321,0;2.5,2.0981,0;2.5,3.0981,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;13.366,13.2321,0;14.366,13.2321,0;3.5,2.0981,0;3.5,3.0981,0;14.366,8.2321,0;13.366,8.2321,0;7.5,3.0981,0;7.5,2.0981,0;13.366,12.2321,0;14.366,12.2321,0;4.5,2.0981,0;4.5,3.0981,0;14.366,9.2321,0;13.366,9.2321,0;6.5,3.0981,0;6.5,2.0981,0;13.366,11.2321,0;14.366,11.2321,0;5.5,2.0981,0;5.5,3.0981,0;14.366,10.2321,0;13.366,10.2321,0;12.5,-4.2679,0;13.5,-4.2679,0;13.5,-3.2679,0;12.5,-3.2679,0;13.5,2.7321,0;12.5,2.7321,0;12.5,.7321,0;13.5,.7321,0;13.5,1.7321,0;12.5,-5.2679,0;13.5,-5.2679,0;13,-5.7679,0;
Duplicates	ChEBI178522_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178522_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178522_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178522_s0_p7.sdf