CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190153_s0 (104233)

Formula C₄₈H₈₂NO₇P

MW 816.15

InChIKey PTORLBABCFQDMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 140

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 139

Rotat_Bonds 41

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.31

logP 13.3936

PSA 101.1

MR 245.798

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.4719

PM7_Total_Energy_ev -9431.75106

PM7_Electronic_Energy_ev -127577.39194

PM7_Dipole_Debye 19.59255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.234

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 799.84

PM7_COSMO_Volue_cubic_ang 1173.02

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.234

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 2.796828647879691

OPENEYE_Name [(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-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

Canonical_SMILES CCCCCC/C=CCCCCCCCC/C=COC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C48H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25-26,29,31,35,37,40,43,47H,6-7,9,11-13,15,18,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3

InChI_3D 1S/C48H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25-26,29,31,35,37,40,43,47H,6-7,9,11-13,15,18,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3/p+1/b10-8-,16-14-,19-17-,22-20-,26-25-,31-29-,37-35-,43-40-/t47-/m1/s1

AuxInfo 1/0/N:18,19,20,21,22,28,34,11,38,9,39,26,35,7,30,5,13,24,14,3,31,1,36,23,2,4,25,40,6,42,8,43,27,41,10,37,12,32,29,15,33,44,16,45,46,47,48,17,49,51,50,52,53,55,56,54,57/E:(3,4,5)(51,52)/CRV:49+1,51-1/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;w15;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s18;s12;s13;s14;s15;s17s29;s19;s30;s31;s32;s34;s35s38;s36;s37;s40;s41s42;;s44;;;s46s47;s20s21s22s44;;d17;;s16s46;s17s48;s45;s47;s50d52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;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;s45;s46;s46;s47;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;-5,-1.7321,0;4,1.7321,0;-5.5,-2.5981,0;4.5,2.5981,0;17.6603,10.7321,0;17.6603,9.7321,0;9.866,5.2321,0;9.866,4.2321,0;7.5,2.5981,0;-4.5,-4.3301,0;12.4641,13.7321,0;9,-6.2679,0;10,-5.2679,0;8,-5.2679,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;-5,-3.4641,0;5.5,2.5981,0;16.7942,11.2321,0;16.7942,9.2321,0;10.732,5.7321,0;6.5,2.5981,0;13.3301,13.2321,0;15.9282,11.7321,0;15.9282,8.7321,0;11.5981,6.2321,0;14.1962,12.7321,0;15.0622,12.2321,0;15.0622,8.2321,0;12.4641,6.7321,0;14.1961,7.7321,0;13.3301,7.2321,0;9,-4.2679,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;9,-5.2679,0;8,-1.2679,0;8,3.4641,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-2.2679,0;9,-.2679,0;9,-1.2679,0;.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;-5.25,-1.299,0;4.25,1.299,0;-6,-2.5981,0;4.25,3.0311,0;18.0933,10.9821,0;18.0933,9.4821,0;9.433,5.4821,0;10.299,3.9821,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.2141,13.299,0;12.7141,14.1651,0;12.0311,13.9821,0;8.5,-6.2679,0;9.5,-6.2679,0;9,-6.7679,0;10,-5.7679,0;10,-4.7679,0;10.5,-5.2679,0;8,-4.7679,0;8,-5.7679,0;7.5,-5.2679,0;-.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;3,1.2321,0;3,2.2321,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,2.0981,0;5.5,3.0981,0;16.5442,10.799,0;17.0442,11.6651,0;16.5442,9.6651,0;17.0442,8.799,0;10.982,5.299,0;10.482,6.1651,0;6.5,3.0981,0;6.5,2.0981,0;13.5801,13.6651,0;13.0801,12.799,0;15.6782,11.299,0;16.1782,12.1651,0;15.6782,9.1651,0;16.1782,8.299,0;11.8481,5.799,0;11.3481,6.6651,0;14.4462,13.1651,0;13.9462,12.299,0;14.8122,11.799,0;15.3122,12.6651,0;14.8122,8.6651,0;15.3122,7.799,0;12.7141,6.299,0;12.2141,7.1651,0;13.9461,8.1651,0;14.4461,7.299,0;13.5801,6.799,0;13.0801,7.6651,0;8.5,-4.2679,0;9.5,-4.2679,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;

Duplicates ChEBI190153_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190153_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190153_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190153_s0.sdf

Formula	C₄₈H₈₂NO₇P
MW	816.15
InChIKey	PTORLBABCFQDMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	140
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	139
Rotat_Bonds	41
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.31
logP	13.3936
PSA	101.1
MR	245.798
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.4719
PM7_Total_Energy_ev	-9431.75106
PM7_Electronic_Energy_ev	-127577.39194
PM7_Dipole_Debye	19.59255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.234
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	799.84
PM7_COSMO_Volue_cubic_ang	1173.02
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.234
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	2.796828647879691
OPENEYE_Name	[(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-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCC/C=CCCCCCCCC/C=COC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C48H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25-26,29,31,35,37,40,43,47H,6-7,9,11-13,15,18,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3
InChI_3D	1S/C48H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25-26,29,31,35,37,40,43,47H,6-7,9,11-13,15,18,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3/p+1/b10-8-,16-14-,19-17-,22-20-,26-25-,31-29-,37-35-,43-40-/t47-/m1/s1
AuxInfo	1/0/N:18,19,20,21,22,28,34,11,38,9,39,26,35,7,30,5,13,24,14,3,31,1,36,23,2,4,25,40,6,42,8,43,27,41,10,37,12,32,29,15,33,44,16,45,46,47,48,17,49,51,50,52,53,55,56,54,57/E:(3,4,5)(51,52)/CRV:49+1,51-1/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;w15;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s18;s12;s13;s14;s15;s17s29;s19;s30;s31;s32;s34;s35s38;s36;s37;s40;s41s42;;s44;;;s46s47;s20s21s22s44;;d17;;s16s46;s17s48;s45;s47;s50d52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;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;s45;s46;s46;s47;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;-5,-1.7321,0;4,1.7321,0;-5.5,-2.5981,0;4.5,2.5981,0;17.6603,10.7321,0;17.6603,9.7321,0;9.866,5.2321,0;9.866,4.2321,0;7.5,2.5981,0;-4.5,-4.3301,0;12.4641,13.7321,0;9,-6.2679,0;10,-5.2679,0;8,-5.2679,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;-5,-3.4641,0;5.5,2.5981,0;16.7942,11.2321,0;16.7942,9.2321,0;10.732,5.7321,0;6.5,2.5981,0;13.3301,13.2321,0;15.9282,11.7321,0;15.9282,8.7321,0;11.5981,6.2321,0;14.1962,12.7321,0;15.0622,12.2321,0;15.0622,8.2321,0;12.4641,6.7321,0;14.1961,7.7321,0;13.3301,7.2321,0;9,-4.2679,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;9,-5.2679,0;8,-1.2679,0;8,3.4641,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-2.2679,0;9,-.2679,0;9,-1.2679,0;.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;-5.25,-1.299,0;4.25,1.299,0;-6,-2.5981,0;4.25,3.0311,0;18.0933,10.9821,0;18.0933,9.4821,0;9.433,5.4821,0;10.299,3.9821,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.2141,13.299,0;12.7141,14.1651,0;12.0311,13.9821,0;8.5,-6.2679,0;9.5,-6.2679,0;9,-6.7679,0;10,-5.7679,0;10,-4.7679,0;10.5,-5.2679,0;8,-4.7679,0;8,-5.7679,0;7.5,-5.2679,0;-.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;3,1.2321,0;3,2.2321,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,2.0981,0;5.5,3.0981,0;16.5442,10.799,0;17.0442,11.6651,0;16.5442,9.6651,0;17.0442,8.799,0;10.982,5.299,0;10.482,6.1651,0;6.5,3.0981,0;6.5,2.0981,0;13.5801,13.6651,0;13.0801,12.799,0;15.6782,11.299,0;16.1782,12.1651,0;15.6782,9.1651,0;16.1782,8.299,0;11.8481,5.799,0;11.3481,6.6651,0;14.4462,13.1651,0;13.9462,12.299,0;14.8122,11.799,0;15.3122,12.6651,0;14.8122,8.6651,0;15.3122,7.799,0;12.7141,6.299,0;12.2141,7.1651,0;13.9461,8.1651,0;14.4461,7.299,0;13.5801,6.799,0;13.0801,7.6651,0;8.5,-4.2679,0;9.5,-4.2679,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;
Duplicates	ChEBI190153_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190153_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190153_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190153_s0.sdf