CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190172_s0_p7 (104258)

Formula C₄₅H₈₂NO₇P

MW 780.12

InChIKey TVTRPEJBOGUHBJ-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 136

Rotat_Bonds 43

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.65

logP 12.6013

PSA 128.74

MR 234.389

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.70938

PM7_Total_Energy_ev -9066.00093

PM7_Electronic_Energy_ev -125096.00251

PM7_Dipole_Debye 10.49372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev 0.68

PM7_COSMO_Area_square_ang 747.42

PM7_COSMO_Volue_cubic_ang 1083.09

PM7_Electron_Affinity_ev -0.68

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 9.498

PM7_Global_Hardness_ev 4.749

PM7_Global_Softness_ev 0.2105706464518846

PM7_Chemical_Potential_ev -4.069

PM7_Electronigativity_ev 4.069

PM7_Back_Donation_Energy_ev -1.18725

PM7_Electrophilicity_ev 1.7431839334596757

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(~{Z})-octadec-1-enoxy]propyl] phosphate

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

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

InChI 1/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-36,38-39,41-43,46H2,1-2H3,(H,48,49)/f/h46H

InChI_3D 1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-36,38-39,41-43,46H2,1-2H3,(H,48,49)/p+1/b13-11-,19-17-,23-22-,28-26-,40-37-/t44-/m1/s1

AuxInfo 1/1/N:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,39,3,40,1,38,14,2,4,16,36,6,34,8,32,18,30,24,25,29,19,26,9,20,41,10,42,43,44,45,11,46,47,48,49,50,52,53,51,54/E:(48,49)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s12;s13;s17;s18;s19;s20;s21s23;s22;s24s26;s25;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;s41;;;s43s44;s41;d11;;;s10s43;s11s45;s42;s44;d48s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;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;s41;s42;s42;s43;s43;s44;s44;s45;s46;s46;s46;/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;10.366,6.0981,0;10.366,5.0981,0;8,3.4641,0;-.5,-6.0622,0;-3.4904,14.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;9.5,6.5981,0;7,3.4641,0;-1,-5.1962,0;-2.6244,13.5981,0;-2,-3.4641,0;4,3.4641,0;8.634,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;-1.7583,13.0981,0;5,3.4641,0;7.7679,7.5981,0;-.8923,12.5981,0;6.9019,8.0981,0;-.0263,12.0981,0;6.0359,8.5981,0;.8397,11.5981,0;5.1699,9.0981,0;1.7058,11.0981,0;4.3038,9.5981,0;2.5718,10.5981,0;3.4378,10.0981,0;9.5,-3.4019,0;9.5,-2.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;9.5,-4.4019,0;8.5,4.3301,0;8.5,-.4019,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,-1.4019,0;9.5,.5981,0;9.5,-.4019,0;.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;-3.5,-1.7321,0;1.75,3.8971,0;10.799,6.3481,0;10.799,4.8481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-3.7404,13.6651,0;-3.2404,14.5311,0;-3.9234,14.3481,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;9.25,6.1651,0;9.75,7.0311,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;-2.3744,14.0311,0;-2.8744,13.1651,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;8.384,6.6651,0;8.884,7.5311,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-1.5083,13.5311,0;-2.0083,12.6651,0;5,2.9641,0;5,3.9641,0;7.5179,7.1651,0;8.018,8.0311,0;-.6423,13.0311,0;-1.1423,12.1651,0;6.6519,7.6651,0;7.1519,8.5311,0;.2237,12.5311,0;-.2763,11.6651,0;5.7859,8.1651,0;6.2859,9.0311,0;1.0897,12.0311,0;.5897,11.1651,0;4.9199,8.6651,0;5.4199,9.5311,0;1.9558,11.5311,0;1.4558,10.6651,0;4.0538,9.1651,0;4.5538,10.0311,0;2.8218,11.0311,0;2.3218,10.1651,0;3.1878,9.6651,0;3.6878,10.5311,0;9,-3.4019,0;10,-3.4019,0;10,-2.4019,0;9,-2.4019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;9,-4.4019,0;10,-4.4019,0;9.5,-4.9019,0;

Duplicates ChEBI190172_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190172_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190172_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190172_s0_p7.sdf

Formula	C₄₅H₈₂NO₇P
MW	780.12
InChIKey	TVTRPEJBOGUHBJ-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	136
Rotat_Bonds	43
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.65
logP	12.6013
PSA	128.74
MR	234.389
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.70938
PM7_Total_Energy_ev	-9066.00093
PM7_Electronic_Energy_ev	-125096.00251
PM7_Dipole_Debye	10.49372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	0.68
PM7_COSMO_Area_square_ang	747.42
PM7_COSMO_Volue_cubic_ang	1083.09
PM7_Electron_Affinity_ev	-0.68
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	9.498
PM7_Global_Hardness_ev	4.749
PM7_Global_Softness_ev	0.2105706464518846
PM7_Chemical_Potential_ev	-4.069
PM7_Electronigativity_ev	4.069
PM7_Back_Donation_Energy_ev	-1.18725
PM7_Electrophilicity_ev	1.7431839334596757
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(~{Z})-octadec-1-enoxy]propyl] phosphate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-36,38-39,41-43,46H2,1-2H3,(H,48,49)/f/h46H
InChI_3D	1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-36,38-39,41-43,46H2,1-2H3,(H,48,49)/p+1/b13-11-,19-17-,23-22-,28-26-,40-37-/t44-/m1/s1
AuxInfo	1/1/N:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,39,3,40,1,38,14,2,4,16,36,6,34,8,32,18,30,24,25,29,19,26,9,20,41,10,42,43,44,45,11,46,47,48,49,50,52,53,51,54/E:(48,49)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s12;s13;s17;s18;s19;s20;s21s23;s22;s24s26;s25;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;s41;;;s43s44;s41;d11;;;s10s43;s11s45;s42;s44;d48s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;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;s41;s42;s42;s43;s43;s44;s44;s45;s46;s46;s46;/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;10.366,6.0981,0;10.366,5.0981,0;8,3.4641,0;-.5,-6.0622,0;-3.4904,14.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;9.5,6.5981,0;7,3.4641,0;-1,-5.1962,0;-2.6244,13.5981,0;-2,-3.4641,0;4,3.4641,0;8.634,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;-1.7583,13.0981,0;5,3.4641,0;7.7679,7.5981,0;-.8923,12.5981,0;6.9019,8.0981,0;-.0263,12.0981,0;6.0359,8.5981,0;.8397,11.5981,0;5.1699,9.0981,0;1.7058,11.0981,0;4.3038,9.5981,0;2.5718,10.5981,0;3.4378,10.0981,0;9.5,-3.4019,0;9.5,-2.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;9.5,-4.4019,0;8.5,4.3301,0;8.5,-.4019,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,-1.4019,0;9.5,.5981,0;9.5,-.4019,0;.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;-3.5,-1.7321,0;1.75,3.8971,0;10.799,6.3481,0;10.799,4.8481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-3.7404,13.6651,0;-3.2404,14.5311,0;-3.9234,14.3481,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;9.25,6.1651,0;9.75,7.0311,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;-2.3744,14.0311,0;-2.8744,13.1651,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;8.384,6.6651,0;8.884,7.5311,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-1.5083,13.5311,0;-2.0083,12.6651,0;5,2.9641,0;5,3.9641,0;7.5179,7.1651,0;8.018,8.0311,0;-.6423,13.0311,0;-1.1423,12.1651,0;6.6519,7.6651,0;7.1519,8.5311,0;.2237,12.5311,0;-.2763,11.6651,0;5.7859,8.1651,0;6.2859,9.0311,0;1.0897,12.0311,0;.5897,11.1651,0;4.9199,8.6651,0;5.4199,9.5311,0;1.9558,11.5311,0;1.4558,10.6651,0;4.0538,9.1651,0;4.5538,10.0311,0;2.8218,11.0311,0;2.3218,10.1651,0;3.1878,9.6651,0;3.6878,10.5311,0;9,-3.4019,0;10,-3.4019,0;10,-2.4019,0;9,-2.4019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;9,-4.4019,0;10,-4.4019,0;9.5,-4.9019,0;
Duplicates	ChEBI190172_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190172_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190172_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190172_s0_p7.sdf