CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187303_s0 (101735)

Formula C₄₆H₇₈NO₈P

MW 804.1

InChIKey JBDSFHCTIZFJOW-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 -391.44235

PM7_Total_Energy_ev -9427.93811

PM7_Electronic_Energy_ev -129120.43602

PM7_Dipole_Debye 16.91572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.169

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 746.99

PM7_COSMO_Volue_cubic_ang 1129.82

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 8.169

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -4.439

PM7_Electronigativity_ev 4.439

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 2.641383512064343

OPENEYE_Name [(2~{R})-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24-26,29,31,44H,6-8,10,12-13,18-19,23,27-28,30,32-43H2,1-5H3

InChI_3D 1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24-26,29,31,44H,6-8,10,12-13,18-19,23,27-28,30,32-43H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,24-21-,26-25-,31-29-/t44-/m1/s1

AuxInfo 1/0/N:18,17,19,20,21,33,27,39,11,35,7,29,23,13,3,9,1,25,22,5,2,6,26,4,10,14,24,30,8,36,12,40,28,41,34,37,38,31,32,42,43,44,45,46,15,16,47,49,50,48,51,52,54,55,53,56/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;s4s8;s5s9;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s28;s29;s30;s31;s32s34;s33s35;s36;s37s40;;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;7.634,15.0981,0;8.5,14.5981,0;.5,-2.5981,0;1.5,2.5981,0;7.634,17.0981,0;8.5,12.5981,0;0,-3.4641,0;2,3.4641,0;6.768,17.5981,0;9.366,12.0981,0;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;6.768,22.5981,0;8.5,-5.4019,0;9.5,-4.4019,0;7.5,-4.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;7.634,16.0981,0;8.5,13.5981,0;-1,-3.4641,0;3,3.4641,0;6.768,18.5981,0;9.366,11.0981,0;9.366,6.0981,0;6,3.4641,0;6.768,21.5981,0;4,3.4641,0;6.768,19.5981,0;9.366,10.0981,0;9.366,7.0981,0;5,3.4641,0;6.768,20.5981,0;9.366,9.0981,0;9.366,8.0981,0;8.5,-3.4019,0;8.5,-2.4019,0;8.5,3.5981,0;8.5,1.5981,0;8.5,2.5981,0;8.5,-4.4019,0;7.5,-.4019,0;10.2321,4.5981,0;7.5,4.3301,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;8.5,-1.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;7.201,14.8481,0;8.933,14.8481,0;1,-2.5981,0;1.75,2.1651,0;8.067,17.3481,0;8.067,12.3481,0;.25,-3.8971,0;1.75,3.8971,0;6.3349,17.3481,0;9.799,12.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;7.268,22.5981,0;6.268,22.5981,0;6.768,23.0981,0;8,-5.4019,0;9,-5.4019,0;8.5,-5.9019,0;9.5,-4.9019,0;9.5,-3.9019,0;10,-4.4019,0;7.5,-3.9019,0;7.5,-4.9019,0;7,-4.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;8.134,16.0981,0;7.134,16.0981,0;8,13.5981,0;9,13.5981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;7.268,18.5981,0;6.268,18.5981,0;8.866,11.0981,0;9.866,11.0981,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;6.268,21.5981,0;7.268,21.5981,0;4,2.9641,0;4,3.9641,0;7.268,19.5981,0;6.268,19.5981,0;8.866,10.0981,0;9.866,10.0981,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;6.268,20.5981,0;7.268,20.5981,0;8.866,9.0981,0;9.866,9.0981,0;9.866,8.0981,0;8.866,8.0981,0;8,-3.4019,0;9,-3.4019,0;9,-2.4019,0;8,-2.4019,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;9,2.5981,0;

Duplicates ChEBI187303_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187303_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187303_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187303_s0.sdf

Formula	C₄₆H₇₈NO₈P
MW	804.1
InChIKey	JBDSFHCTIZFJOW-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	-391.44235
PM7_Total_Energy_ev	-9427.93811
PM7_Electronic_Energy_ev	-129120.43602
PM7_Dipole_Debye	16.91572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.169
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	746.99
PM7_COSMO_Volue_cubic_ang	1129.82
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	8.169
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-4.439
PM7_Electronigativity_ev	4.439
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	2.641383512064343
OPENEYE_Name	[(2~{R})-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24-26,29,31,44H,6-8,10,12-13,18-19,23,27-28,30,32-43H2,1-5H3
InChI_3D	1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24-26,29,31,44H,6-8,10,12-13,18-19,23,27-28,30,32-43H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,24-21-,26-25-,31-29-/t44-/m1/s1
AuxInfo	1/0/N:18,17,19,20,21,33,27,39,11,35,7,29,23,13,3,9,1,25,22,5,2,6,26,4,10,14,24,30,8,36,12,40,28,41,34,37,38,31,32,42,43,44,45,46,15,16,47,49,50,48,51,52,54,55,53,56/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;s4s8;s5s9;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s28;s29;s30;s31;s32s34;s33s35;s36;s37s40;;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;7.634,15.0981,0;8.5,14.5981,0;.5,-2.5981,0;1.5,2.5981,0;7.634,17.0981,0;8.5,12.5981,0;0,-3.4641,0;2,3.4641,0;6.768,17.5981,0;9.366,12.0981,0;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;6.768,22.5981,0;8.5,-5.4019,0;9.5,-4.4019,0;7.5,-4.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;7.634,16.0981,0;8.5,13.5981,0;-1,-3.4641,0;3,3.4641,0;6.768,18.5981,0;9.366,11.0981,0;9.366,6.0981,0;6,3.4641,0;6.768,21.5981,0;4,3.4641,0;6.768,19.5981,0;9.366,10.0981,0;9.366,7.0981,0;5,3.4641,0;6.768,20.5981,0;9.366,9.0981,0;9.366,8.0981,0;8.5,-3.4019,0;8.5,-2.4019,0;8.5,3.5981,0;8.5,1.5981,0;8.5,2.5981,0;8.5,-4.4019,0;7.5,-.4019,0;10.2321,4.5981,0;7.5,4.3301,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;8.5,-1.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;7.201,14.8481,0;8.933,14.8481,0;1,-2.5981,0;1.75,2.1651,0;8.067,17.3481,0;8.067,12.3481,0;.25,-3.8971,0;1.75,3.8971,0;6.3349,17.3481,0;9.799,12.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;7.268,22.5981,0;6.268,22.5981,0;6.768,23.0981,0;8,-5.4019,0;9,-5.4019,0;8.5,-5.9019,0;9.5,-4.9019,0;9.5,-3.9019,0;10,-4.4019,0;7.5,-3.9019,0;7.5,-4.9019,0;7,-4.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;8.134,16.0981,0;7.134,16.0981,0;8,13.5981,0;9,13.5981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;7.268,18.5981,0;6.268,18.5981,0;8.866,11.0981,0;9.866,11.0981,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;6.268,21.5981,0;7.268,21.5981,0;4,2.9641,0;4,3.9641,0;7.268,19.5981,0;6.268,19.5981,0;8.866,10.0981,0;9.866,10.0981,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;6.268,20.5981,0;7.268,20.5981,0;8.866,9.0981,0;9.866,9.0981,0;9.866,8.0981,0;8.866,8.0981,0;8,-3.4019,0;9,-3.4019,0;9,-2.4019,0;8,-2.4019,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;9,2.5981,0;
Duplicates	ChEBI187303_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187303_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187303_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187303_s0.sdf