CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184138_s0 (98861)

Formula C₄₆H₇₈NO₈P

MW 804.1

InChIKey XDRDYWGCXBEKPZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 40

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 10.32

logP 12.0164

PSA 118.17

MR 236.858

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.01913

PM7_Total_Energy_ev -9428.06946

PM7_Electronic_Energy_ev -129224.60478

PM7_Dipole_Debye 17.6197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.892

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 764.16

PM7_COSMO_Volue_cubic_ang 1188.85

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 7.892

PM7_Energy_Gap_ev 6.734

PM7_Global_Hardness_ev 3.367

PM7_Global_Softness_ev 0.297000297000297

PM7_Chemical_Potential_ev -4.525

PM7_Electronigativity_ev 4.525

PM7_Back_Donation_Energy_ev -0.84175

PM7_Electrophilicity_ev 3.040633353133353

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-[(~{Z})-hexadec-9-enoyl]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)CCCCCCCC=CCCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCC(=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=C/C/C=CCC

InChI 1/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,27-28,32,34,44H,6-7,9,11-13,15,18,22,25-26,29-31,33,35-43H2,1-5H3

InChI_3D 1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,27-28,32,34,44H,6-7,9,11-13,15,18,22,25-26,29-31,33,35-43H2,1-5H3/p+1/b10-8-,16-14-,19-17-,21-20-,24-23-,28-27-,34-32-/t44-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,27,33,11,37,9,38,25,34,7,29,5,13,23,14,3,1,22,2,4,24,30,6,8,35,26,39,10,41,12,40,28,36,31,32,42,43,44,45,46,15,16,47,49,50,48,51,52,54,55,53,56/E:(3,4,5)(50,51)/CRV:47+1,50-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s28;s16;s18;s29;s30;s32;s33;s34s37;s35;s36;s39s40;;s42;;;s44s45;s19s20s21s42;;d15;d16;;s15s44;s16s46;s43;s45;s48d51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;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;s45;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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;10,15.1962,0;9.134,14.6962,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;10,21.1962,0;18,5.1962,0;17,4.1962,0;17,6.1962,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;10,16.1962,0;9.134,13.6962,0;6.5,4.3301,0;9.134,7.6962,0;10,20.1962,0;10,17.1962,0;9.134,12.6962,0;9.134,8.6962,0;10,19.1962,0;10,18.1962,0;9.134,11.6962,0;9.134,9.6962,0;9.134,10.6962,0;16,5.1962,0;15,5.1962,0;9,5.1962,0;11,5.1962,0;10,5.1962,0;17,5.1962,0;13,6.1962,0;8,3.4641,0;8.2679,6.1962,0;13,4.1962,0;8,5.1962,0;10,6.1962,0;14,5.1962,0;12,5.1962,0;13,5.1962,0;.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;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;10.433,14.9462,0;8.701,14.9462,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,21.1962,0;10.5,21.1962,0;10,21.6962,0;18,5.6962,0;18,4.6962,0;18.5,5.1962,0;17.5,4.1962,0;16.5,4.1962,0;17,3.6962,0;16.5,6.1962,0;17.5,6.1962,0;17,6.6962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,3.9641,0;3,2.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.5,16.1962,0;10.5,16.1962,0;9.634,13.6962,0;8.634,13.6962,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;10.5,20.1962,0;9.5,20.1962,0;9.5,17.1962,0;10.5,17.1962,0;9.634,12.6962,0;8.634,12.6962,0;8.634,8.6962,0;9.634,8.6962,0;10.5,19.1962,0;9.5,19.1962,0;9.5,18.1962,0;10.5,18.1962,0;9.634,11.6962,0;8.634,11.6962,0;8.634,9.6962,0;9.634,9.6962,0;9.634,10.6962,0;8.634,10.6962,0;16,5.6962,0;16,4.6962,0;15,4.6962,0;15,5.6962,0;9,4.6962,0;9,5.6962,0;11,5.6962,0;11,4.6962,0;10,4.6962,0;

Duplicates ChEBI184138_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184138_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184138_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184138_s0.sdf

Formula	C₄₆H₇₈NO₈P
MW	804.1
InChIKey	XDRDYWGCXBEKPZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	40
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	10.32
logP	12.0164
PSA	118.17
MR	236.858
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.01913
PM7_Total_Energy_ev	-9428.06946
PM7_Electronic_Energy_ev	-129224.60478
PM7_Dipole_Debye	17.6197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.892
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	764.16
PM7_COSMO_Volue_cubic_ang	1188.85
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	7.892
PM7_Energy_Gap_ev	6.734
PM7_Global_Hardness_ev	3.367
PM7_Global_Softness_ev	0.297000297000297
PM7_Chemical_Potential_ev	-4.525
PM7_Electronigativity_ev	4.525
PM7_Back_Donation_Energy_ev	-0.84175
PM7_Electrophilicity_ev	3.040633353133353
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-[(~{Z})-hexadec-9-enoyl]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)CCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC(=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=C/C/C=CCC
InChI	1/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,27-28,32,34,44H,6-7,9,11-13,15,18,22,25-26,29-31,33,35-43H2,1-5H3
InChI_3D	1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,27-28,32,34,44H,6-7,9,11-13,15,18,22,25-26,29-31,33,35-43H2,1-5H3/p+1/b10-8-,16-14-,19-17-,21-20-,24-23-,28-27-,34-32-/t44-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,27,33,11,37,9,38,25,34,7,29,5,13,23,14,3,1,22,2,4,24,30,6,8,35,26,39,10,41,12,40,28,36,31,32,42,43,44,45,46,15,16,47,49,50,48,51,52,54,55,53,56/E:(3,4,5)(50,51)/CRV:47+1,50-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s28;s16;s18;s29;s30;s32;s33;s34s37;s35;s36;s39s40;;s42;;;s44s45;s19s20s21s42;;d15;d16;;s15s44;s16s46;s43;s45;s48d51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;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;s45;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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;10,15.1962,0;9.134,14.6962,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;10,21.1962,0;18,5.1962,0;17,4.1962,0;17,6.1962,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;10,16.1962,0;9.134,13.6962,0;6.5,4.3301,0;9.134,7.6962,0;10,20.1962,0;10,17.1962,0;9.134,12.6962,0;9.134,8.6962,0;10,19.1962,0;10,18.1962,0;9.134,11.6962,0;9.134,9.6962,0;9.134,10.6962,0;16,5.1962,0;15,5.1962,0;9,5.1962,0;11,5.1962,0;10,5.1962,0;17,5.1962,0;13,6.1962,0;8,3.4641,0;8.2679,6.1962,0;13,4.1962,0;8,5.1962,0;10,6.1962,0;14,5.1962,0;12,5.1962,0;13,5.1962,0;.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;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;10.433,14.9462,0;8.701,14.9462,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,21.1962,0;10.5,21.1962,0;10,21.6962,0;18,5.6962,0;18,4.6962,0;18.5,5.1962,0;17.5,4.1962,0;16.5,4.1962,0;17,3.6962,0;16.5,6.1962,0;17.5,6.1962,0;17,6.6962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,3.9641,0;3,2.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.5,16.1962,0;10.5,16.1962,0;9.634,13.6962,0;8.634,13.6962,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;10.5,20.1962,0;9.5,20.1962,0;9.5,17.1962,0;10.5,17.1962,0;9.634,12.6962,0;8.634,12.6962,0;8.634,8.6962,0;9.634,8.6962,0;10.5,19.1962,0;9.5,19.1962,0;9.5,18.1962,0;10.5,18.1962,0;9.634,11.6962,0;8.634,11.6962,0;8.634,9.6962,0;9.634,9.6962,0;9.634,10.6962,0;8.634,10.6962,0;16,5.6962,0;16,4.6962,0;15,4.6962,0;15,5.6962,0;9,4.6962,0;9,5.6962,0;11,5.6962,0;11,4.6962,0;10,4.6962,0;
Duplicates	ChEBI184138_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184138_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184138_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184138_s0.sdf