CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190148_s0 (104231)

Formula C₅₀H₈₂NO₈P

MW 856.17

InChIKey LISHASNOBRAOCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 143

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 142

Rotat_Bonds 42

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.99

logP 13.1288

PSA 118.17

MR 255.138

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.88071

PM7_Total_Energy_ev -9972.40176

PM7_Electronic_Energy_ev -152399.3539

PM7_Dipole_Debye 18.97357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.839

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 713.31

PM7_COSMO_Volue_cubic_ang 1250.16

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 7.839

PM7_Energy_Gap_ev 6.808

PM7_Global_Hardness_ev 3.404

PM7_Global_Softness_ev 0.2937720329024677

PM7_Chemical_Potential_ev -4.435

PM7_Electronigativity_ev 4.435

PM7_Back_Donation_Energy_ev -0.851

PM7_Electrophilicity_ev 2.88913410693302

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

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

Canonical_SMILES CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,29-32,35-38,48H,6-7,9,11-13,15,17-19,24,26,28,33-34,39-47H2,1-5H3

InChI_3D 1S/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,29-32,35-38,48H,6-7,9,11-13,15,17-19,24,26,28,33-34,39-47H2,1-5H3/p+1/b10-8-,16-14-,22-20-,23-21-,27-25-,31-29-,32-30-,37-35-,38-36-/t48-/m1/s1

AuxInfo 1/0/N:21,22,23,24,25,33,39,15,42,11,44,29,45,7,43,5,41,27,36,3,18,1,14,26,2,32,4,28,10,6,9,8,31,30,13,12,17,16,35,34,40,37,38,46,47,48,49,50,19,20,51,53,54,52,55,56,58,59,57,60/E:(3,4,5)(54,55)/CRV:51+1,54-1/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19s34;s20;s22;s35s38;s36;s39;s41;s42;s43s44;;s46;;;s48s49;s23s24s25s46;;d19;d20;;s19s48;s20s50;s47;s49;s52d55s58s59;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;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;s48;s49;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;7,-2.8038,0;7.866,-3.3038,0;-5,-1.7321,0;1,5.1962,0;7,-.8038,0;7.866,-5.3038,0;-5.5,-2.5981,0;1.5,6.0622,0;6.134,-.3038,0;8.7321,-5.8038,0;4.5,6.0622,0;6.134,3.6962,0;-4.5,-4.3301,0;8.7321,-13.8038,0;15,5.1962,0;14,6.1962,0;14,4.1962,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;0,5.1962,0;7,-1.8038,0;7.866,-4.3038,0;-5,-3.4641,0;2.5,6.0622,0;6.134,.6962,0;8.7321,-6.8038,0;3.5,6.0622,0;6.134,2.6962,0;8.7321,-12.8038,0;6.134,1.6962,0;8.7321,-7.8038,0;8.7321,-11.8038,0;8.7321,-8.8038,0;8.7321,-10.8038,0;8.7321,-9.8038,0;13,5.1962,0;12,5.1962,0;6,5.1962,0;8,5.1962,0;7,5.1962,0;14,5.1962,0;10,4.1962,0;5,6.9282,0;5.268,4.1962,0;10,6.1962,0;5,5.1962,0;7,4.1962,0;11,5.1962,0;9,5.1962,0;10,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-1.25,5.6292,0;6.567,-3.0538,0;8.299,-3.0538,0;-5.25,-1.299,0;1.25,4.7631,0;7.433,-.5538,0;7.433,-5.5538,0;-6,-2.5981,0;1.25,6.4952,0;5.701,-.5538,0;9.1651,-5.5538,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.2321,-13.8038,0;9.2321,-13.8038,0;8.7321,-14.3038,0;15,4.6962,0;15,5.6962,0;15.5,5.1962,0;14.5,6.1962,0;13.5,6.1962,0;14,6.6962,0;13.5,4.1962,0;14.5,4.1962,0;14,3.6962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;0,4.6962,0;0,5.6962,0;7.5,-1.8038,0;6.5,-1.8038,0;7.366,-4.3038,0;8.366,-4.3038,0;-4.567,-3.2141,0;-5.433,-3.7141,0;2.5,5.5622,0;2.5,6.5622,0;6.634,.6962,0;5.634,.6962,0;8.2321,-6.8038,0;9.2321,-6.8038,0;3.5,6.5622,0;3.5,5.5622,0;5.634,2.6962,0;6.634,2.6962,0;9.2321,-12.8038,0;8.2321,-12.8038,0;6.634,1.6962,0;5.634,1.6962,0;8.2321,-7.8038,0;9.2321,-7.8038,0;9.2321,-11.8038,0;8.2321,-11.8038,0;8.2321,-8.8038,0;9.2321,-8.8038,0;9.2321,-10.8038,0;8.2321,-10.8038,0;8.2321,-9.8038,0;9.2321,-9.8038,0;13,4.6962,0;13,5.6962,0;12,5.6962,0;12,4.6962,0;6,5.6962,0;6,4.6962,0;8,4.6962,0;8,5.6962,0;7,5.6962,0;

Duplicates ChEBI190148_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190148_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190148_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190148_s0.sdf

Formula	C₅₀H₈₂NO₈P
MW	856.17
InChIKey	LISHASNOBRAOCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	143
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	142
Rotat_Bonds	42
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.99
logP	13.1288
PSA	118.17
MR	255.138
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.88071
PM7_Total_Energy_ev	-9972.40176
PM7_Electronic_Energy_ev	-152399.3539
PM7_Dipole_Debye	18.97357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.839
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	713.31
PM7_COSMO_Volue_cubic_ang	1250.16
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	7.839
PM7_Energy_Gap_ev	6.808
PM7_Global_Hardness_ev	3.404
PM7_Global_Softness_ev	0.2937720329024677
PM7_Chemical_Potential_ev	-4.435
PM7_Electronigativity_ev	4.435
PM7_Back_Donation_Energy_ev	-0.851
PM7_Electrophilicity_ev	2.88913410693302
OPENEYE_Name	[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,29-32,35-38,48H,6-7,9,11-13,15,17-19,24,26,28,33-34,39-47H2,1-5H3
InChI_3D	1S/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,29-32,35-38,48H,6-7,9,11-13,15,17-19,24,26,28,33-34,39-47H2,1-5H3/p+1/b10-8-,16-14-,22-20-,23-21-,27-25-,31-29-,32-30-,37-35-,38-36-/t48-/m1/s1
AuxInfo	1/0/N:21,22,23,24,25,33,39,15,42,11,44,29,45,7,43,5,41,27,36,3,18,1,14,26,2,32,4,28,10,6,9,8,31,30,13,12,17,16,35,34,40,37,38,46,47,48,49,50,19,20,51,53,54,52,55,56,58,59,57,60/E:(3,4,5)(54,55)/CRV:51+1,54-1/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19s34;s20;s22;s35s38;s36;s39;s41;s42;s43s44;;s46;;;s48s49;s23s24s25s46;;d19;d20;;s19s48;s20s50;s47;s49;s52d55s58s59;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;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;s48;s49;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;7,-2.8038,0;7.866,-3.3038,0;-5,-1.7321,0;1,5.1962,0;7,-.8038,0;7.866,-5.3038,0;-5.5,-2.5981,0;1.5,6.0622,0;6.134,-.3038,0;8.7321,-5.8038,0;4.5,6.0622,0;6.134,3.6962,0;-4.5,-4.3301,0;8.7321,-13.8038,0;15,5.1962,0;14,6.1962,0;14,4.1962,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;0,5.1962,0;7,-1.8038,0;7.866,-4.3038,0;-5,-3.4641,0;2.5,6.0622,0;6.134,.6962,0;8.7321,-6.8038,0;3.5,6.0622,0;6.134,2.6962,0;8.7321,-12.8038,0;6.134,1.6962,0;8.7321,-7.8038,0;8.7321,-11.8038,0;8.7321,-8.8038,0;8.7321,-10.8038,0;8.7321,-9.8038,0;13,5.1962,0;12,5.1962,0;6,5.1962,0;8,5.1962,0;7,5.1962,0;14,5.1962,0;10,4.1962,0;5,6.9282,0;5.268,4.1962,0;10,6.1962,0;5,5.1962,0;7,4.1962,0;11,5.1962,0;9,5.1962,0;10,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-1.25,5.6292,0;6.567,-3.0538,0;8.299,-3.0538,0;-5.25,-1.299,0;1.25,4.7631,0;7.433,-.5538,0;7.433,-5.5538,0;-6,-2.5981,0;1.25,6.4952,0;5.701,-.5538,0;9.1651,-5.5538,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.2321,-13.8038,0;9.2321,-13.8038,0;8.7321,-14.3038,0;15,4.6962,0;15,5.6962,0;15.5,5.1962,0;14.5,6.1962,0;13.5,6.1962,0;14,6.6962,0;13.5,4.1962,0;14.5,4.1962,0;14,3.6962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;0,4.6962,0;0,5.6962,0;7.5,-1.8038,0;6.5,-1.8038,0;7.366,-4.3038,0;8.366,-4.3038,0;-4.567,-3.2141,0;-5.433,-3.7141,0;2.5,5.5622,0;2.5,6.5622,0;6.634,.6962,0;5.634,.6962,0;8.2321,-6.8038,0;9.2321,-6.8038,0;3.5,6.5622,0;3.5,5.5622,0;5.634,2.6962,0;6.634,2.6962,0;9.2321,-12.8038,0;8.2321,-12.8038,0;6.634,1.6962,0;5.634,1.6962,0;8.2321,-7.8038,0;9.2321,-7.8038,0;9.2321,-11.8038,0;8.2321,-11.8038,0;8.2321,-8.8038,0;9.2321,-8.8038,0;9.2321,-10.8038,0;8.2321,-10.8038,0;8.2321,-9.8038,0;9.2321,-9.8038,0;13,4.6962,0;13,5.6962,0;12,5.6962,0;12,4.6962,0;6,5.6962,0;6,4.6962,0;8,4.6962,0;8,5.6962,0;7,5.6962,0;
Duplicates	ChEBI190148_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190148_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190148_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190148_s0.sdf