CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184292_s0 (99034)

Formula C₄₆H₇₈NO₈P

MW 804.1

InChIKey KASIRUNIOLLCQR-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 19

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 -386.95798

PM7_Total_Energy_ev -9427.66904

PM7_Electronic_Energy_ev -131981.15777

PM7_Dipole_Debye 22.46596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.817

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 753.22

PM7_COSMO_Volue_cubic_ang 1170.57

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 7.817

PM7_Energy_Gap_ev 6.532

PM7_Global_Hardness_ev 3.266

PM7_Global_Softness_ev 0.3061849357011635

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -0.8165

PM7_Electrophilicity_ev 3.170790110226577

OPENEYE_Name [(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCC=CCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CC=CCC=CCCCCC

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

InChI 1/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-25,27-28,30-31,33,44H,6-13,18-19,23,26,29,32,34-43H2,1-5H3

InChI_3D 1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-25,27-28,30-31,33,44H,6-13,18-19,23,26,29,32,34-43H2,1-5H3/p+1/b16-14-,17-15-,22-20-,24-21-,27-25-,30-28-,33-31-/t44-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,33,34,40,41,37,38,29,30,13,14,9,10,24,26,4,6,2,22,5,1,25,3,8,23,12,7,28,11,36,27,39,35,31,32,42,43,44,45,46,15,16,47,49,50,48,51,52,54,55,53,56/E:(3,4,5)(50,51)/CRV:47+1,50-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s27s32;s28;s29;s30;s31s36;s33s37;s34s38;;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;-3.7679,-9.5981,0;-2.9019,-10.0981,0;.5,-2.5981,0;-5.5,-10.5981,0;1.5,2.5981,0;-1.1699,-9.0981,0;0,-3.4641,0;-6.366,-10.0981,0;2,3.4641,0;-.3038,-9.5981,0;-6.366,-5.0981,0;-4,-3.4641,0;7,3.4641,0;4.0263,-7.0981,0;-5.5,5.4019,0;-6.5,4.4019,0;-4.5,4.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-4.634,-10.0981,0;-2.0359,-9.5981,0;-1,-3.4641,0;-6.366,-9.0981,0;3,3.4641,0;.5622,-9.0981,0;-6.366,-6.0981,0;-3,-3.4641,0;6,3.4641,0;3.1603,-7.5981,0;-2,-3.4641,0;-6.366,-8.0981,0;4,3.4641,0;1.4282,-8.5981,0;-6.366,-7.0981,0;5,3.4641,0;2.2942,-8.0981,0;-5.5,3.4019,0;-5.5,2.4019,0;-5.5,-3.5981,0;-5.5,-1.5981,0;-5.5,-2.5981,0;-5.5,4.4019,0;-4.5,.4019,0;-7.232,-4.5981,0;-4.5,-4.3301,0;-6.5,.4019,0;-5.5,-4.5981,0;-4.5,-2.5981,0;-5.5,1.4019,0;-5.5,-.5981,0;-5.5,.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;-3.7679,-9.0981,0;-2.9019,-10.5981,0;1,-2.5981,0;-5.5,-11.0981,0;1.75,2.1651,0;-1.1699,-8.5981,0;.25,-3.8971,0;-6.799,-10.3481,0;1.75,3.8971,0;-.3038,-10.0981,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;3.7763,-6.6651,0;4.2763,-7.5311,0;4.4593,-6.8481,0;-5,5.4019,0;-6,5.4019,0;-5.5,5.9019,0;-6.5,4.9019,0;-6.5,3.9019,0;-7,4.4019,0;-4.5,3.9019,0;-4.5,4.9019,0;-4,4.4019,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.5,2.0981,0;.5,3.0981,0;-4.384,-10.5311,0;-4.884,-9.6651,0;-2.2859,-9.1651,0;-1.7859,-10.0311,0;-1,-2.9641,0;-1,-3.9641,0;-5.866,-9.0981,0;-6.866,-9.0981,0;3,2.9641,0;3,3.9641,0;.3122,-8.6651,0;.8122,-9.5311,0;-6.866,-6.0981,0;-5.866,-6.0981,0;-3,-3.9641,0;-3,-2.9641,0;6,3.9641,0;6,2.9641,0;3.4103,-8.0311,0;2.9103,-7.1651,0;-2,-2.9641,0;-2,-3.9641,0;-5.866,-8.0981,0;-6.866,-8.0981,0;4,2.9641,0;4,3.9641,0;1.1782,-8.1651,0;1.6782,-9.0311,0;-6.866,-7.0981,0;-5.866,-7.0981,0;5,3.9641,0;5,2.9641,0;2.5442,-8.5311,0;2.0442,-7.6651,0;-5,3.4019,0;-6,3.4019,0;-6,2.4019,0;-5,2.4019,0;-6,-3.5981,0;-5,-3.5981,0;-5,-1.5981,0;-6,-1.5981,0;-6,-2.5981,0;

Duplicates ChEBI184292_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184292_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184292_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184292_s0.sdf

Formula	C₄₆H₇₈NO₈P
MW	804.1
InChIKey	KASIRUNIOLLCQR-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	19
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	-386.95798
PM7_Total_Energy_ev	-9427.66904
PM7_Electronic_Energy_ev	-131981.15777
PM7_Dipole_Debye	22.46596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.817
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	753.22
PM7_COSMO_Volue_cubic_ang	1170.57
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	7.817
PM7_Energy_Gap_ev	6.532
PM7_Global_Hardness_ev	3.266
PM7_Global_Softness_ev	0.3061849357011635
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-0.8165
PM7_Electrophilicity_ev	3.170790110226577
OPENEYE_Name	[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=C/C/C=CCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-25,27-28,30-31,33,44H,6-13,18-19,23,26,29,32,34-43H2,1-5H3
InChI_3D	1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-25,27-28,30-31,33,44H,6-13,18-19,23,26,29,32,34-43H2,1-5H3/p+1/b16-14-,17-15-,22-20-,24-21-,27-25-,30-28-,33-31-/t44-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,33,34,40,41,37,38,29,30,13,14,9,10,24,26,4,6,2,22,5,1,25,3,8,23,12,7,28,11,36,27,39,35,31,32,42,43,44,45,46,15,16,47,49,50,48,51,52,54,55,53,56/E:(3,4,5)(50,51)/CRV:47+1,50-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s27s32;s28;s29;s30;s31s36;s33s37;s34s38;;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;-3.7679,-9.5981,0;-2.9019,-10.0981,0;.5,-2.5981,0;-5.5,-10.5981,0;1.5,2.5981,0;-1.1699,-9.0981,0;0,-3.4641,0;-6.366,-10.0981,0;2,3.4641,0;-.3038,-9.5981,0;-6.366,-5.0981,0;-4,-3.4641,0;7,3.4641,0;4.0263,-7.0981,0;-5.5,5.4019,0;-6.5,4.4019,0;-4.5,4.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-4.634,-10.0981,0;-2.0359,-9.5981,0;-1,-3.4641,0;-6.366,-9.0981,0;3,3.4641,0;.5622,-9.0981,0;-6.366,-6.0981,0;-3,-3.4641,0;6,3.4641,0;3.1603,-7.5981,0;-2,-3.4641,0;-6.366,-8.0981,0;4,3.4641,0;1.4282,-8.5981,0;-6.366,-7.0981,0;5,3.4641,0;2.2942,-8.0981,0;-5.5,3.4019,0;-5.5,2.4019,0;-5.5,-3.5981,0;-5.5,-1.5981,0;-5.5,-2.5981,0;-5.5,4.4019,0;-4.5,.4019,0;-7.232,-4.5981,0;-4.5,-4.3301,0;-6.5,.4019,0;-5.5,-4.5981,0;-4.5,-2.5981,0;-5.5,1.4019,0;-5.5,-.5981,0;-5.5,.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;-3.7679,-9.0981,0;-2.9019,-10.5981,0;1,-2.5981,0;-5.5,-11.0981,0;1.75,2.1651,0;-1.1699,-8.5981,0;.25,-3.8971,0;-6.799,-10.3481,0;1.75,3.8971,0;-.3038,-10.0981,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;3.7763,-6.6651,0;4.2763,-7.5311,0;4.4593,-6.8481,0;-5,5.4019,0;-6,5.4019,0;-5.5,5.9019,0;-6.5,4.9019,0;-6.5,3.9019,0;-7,4.4019,0;-4.5,3.9019,0;-4.5,4.9019,0;-4,4.4019,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.5,2.0981,0;.5,3.0981,0;-4.384,-10.5311,0;-4.884,-9.6651,0;-2.2859,-9.1651,0;-1.7859,-10.0311,0;-1,-2.9641,0;-1,-3.9641,0;-5.866,-9.0981,0;-6.866,-9.0981,0;3,2.9641,0;3,3.9641,0;.3122,-8.6651,0;.8122,-9.5311,0;-6.866,-6.0981,0;-5.866,-6.0981,0;-3,-3.9641,0;-3,-2.9641,0;6,3.9641,0;6,2.9641,0;3.4103,-8.0311,0;2.9103,-7.1651,0;-2,-2.9641,0;-2,-3.9641,0;-5.866,-8.0981,0;-6.866,-8.0981,0;4,2.9641,0;4,3.9641,0;1.1782,-8.1651,0;1.6782,-9.0311,0;-6.866,-7.0981,0;-5.866,-7.0981,0;5,3.9641,0;5,2.9641,0;2.5442,-8.5311,0;2.0442,-7.6651,0;-5,3.4019,0;-6,3.4019,0;-6,2.4019,0;-5,2.4019,0;-6,-3.5981,0;-5,-3.5981,0;-5,-1.5981,0;-6,-1.5981,0;-6,-2.5981,0;
Duplicates	ChEBI184292_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184292_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184292_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184292_s0.sdf