CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185533_s0_p7 (100157)

Formula C₄₇H₈₀NO₈P

MW 818.12

InChIKey DYGKFNJHBACOGB-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 138

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 137

Rotat_Bonds 42

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.16

logP 11.2349

PSA 122.61

MR 243.444

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.81403

PM7_Total_Energy_ev -9578.06648

PM7_Electronic_Energy_ev -139499.29181

PM7_Dipole_Debye 20.14057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.879

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 700.76

PM7_COSMO_Volue_cubic_ang 1198.87

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 7.879

PM7_Energy_Gap_ev 6.838

PM7_Global_Hardness_ev 3.419

PM7_Global_Softness_ev 0.2924831822170225

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -0.85475

PM7_Electrophilicity_ev 2.9089792336940627

OPENEYE_Name 2-(dimethylammonio)ethyl [(2~{S})-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] phosphate

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

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

InChI 1/C47H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,25-28,45H,5-6,8,10-12,17-18,23-24,29-44H2,1-4H3,(H,51,52)/f/h48H

InChI_3D 1S/C47H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,25-28,45H,5-6,8,10-12,17-18,23-24,29-44H2,1-4H3,(H,51,52)/p+1/b9-7-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-/t45-/m0/s1

AuxInfo 1/1/N:17,18,19,20,26,32,11,38,7,33,22,27,3,13,1,9,21,24,2,5,4,6,23,25,8,10,12,14,28,29,34,35,39,40,41,42,36,37,30,31,43,44,45,46,47,15,16,48,49,50,51,52,53,55,56,54,57/E:(3,4)(51,52)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11s17;s13;s12;s14;s15;s16;s18;s27;s28;s29;s30;s31;s32s33;s34;s35;s36s39;s37s40;;s43;;;s45s46;s19s20s43;d15;d16;;;s15s45;s16s47;s44;s46;d51s52s55s56;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;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;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;12.366,14.0981,0;11.5,13.5981,0;.5,-2.5981,0;1.5,2.5981,0;12.366,16.0981,0;11.5,11.5981,0;0,-3.4641,0;2,1.7321,0;13.232,16.5981,0;10.634,11.0981,0;9,1.7321,0;10.634,4.0981,0;-2,-3.4641,0;13.232,21.5981,0;18.5,1.5981,0;19.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;12.366,15.0981,0;11.5,12.5981,0;-1,-3.4641,0;13.232,17.5981,0;3,1.7321,0;10.634,10.0981,0;8,1.7321,0;10.634,5.0981,0;13.232,20.5981,0;13.232,18.5981,0;4,1.7321,0;10.634,9.0981,0;7,1.7321,0;10.634,6.0981,0;13.232,19.5981,0;5,1.7321,0;10.634,8.0981,0;6,1.7321,0;10.634,7.0981,0;17.5,2.5981,0;16.5,2.5981,0;10.5,2.5981,0;12.5,2.5981,0;11.5,2.5981,0;18.5,2.5981,0;9.5,.866,0;9.7679,3.5981,0;14.5,3.5981,0;14.5,1.5981,0;9.5,2.5981,0;11.5,3.5981,0;15.5,2.5981,0;13.5,2.5981,0;14.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;12.799,13.8481,0;11.067,13.8481,0;1,-2.5981,0;1.75,3.0311,0;11.933,16.3481,0;11.933,11.3481,0;.25,-3.8971,0;1.75,1.299,0;13.6651,16.3481,0;10.201,11.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;12.732,21.5981,0;13.732,21.5981,0;13.232,22.0981,0;18,1.5981,0;19,1.5981,0;18.5,1.0981,0;19.5,3.0981,0;19.5,2.0981,0;20,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;11.866,15.0981,0;12.866,15.0981,0;12,12.5981,0;11,12.5981,0;-1,-2.9641,0;-1,-3.9641,0;12.732,17.5981,0;13.732,17.5981,0;3,2.2321,0;3,1.2321,0;11.134,10.0981,0;10.134,10.0981,0;8,1.2321,0;8,2.2321,0;10.134,5.0981,0;11.134,5.0981,0;13.732,20.5981,0;12.732,20.5981,0;12.732,18.5981,0;13.732,18.5981,0;4,2.2321,0;4,1.2321,0;11.134,9.0981,0;10.134,9.0981,0;7,1.2321,0;7,2.2321,0;10.134,6.0981,0;11.134,6.0981,0;13.732,19.5981,0;12.732,19.5981,0;5,2.2321,0;5,1.2321,0;11.134,8.0981,0;10.134,8.0981,0;6,1.2321,0;6,2.2321,0;10.134,7.0981,0;11.134,7.0981,0;17.5,2.0981,0;17.5,3.0981,0;16.5,2.0981,0;16.5,3.0981,0;10.5,2.0981,0;10.5,3.0981,0;12.5,3.0981,0;12.5,2.0981,0;11.5,2.0981,0;18.5,3.0981,0;

Duplicates ChEBI185533_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185533_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185533_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185533_s0_p7.sdf

Formula	C₄₇H₈₀NO₈P
MW	818.12
InChIKey	DYGKFNJHBACOGB-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	138
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	137
Rotat_Bonds	42
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.16
logP	11.2349
PSA	122.61
MR	243.444
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.81403
PM7_Total_Energy_ev	-9578.06648
PM7_Electronic_Energy_ev	-139499.29181
PM7_Dipole_Debye	20.14057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.879
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	700.76
PM7_COSMO_Volue_cubic_ang	1198.87
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	7.879
PM7_Energy_Gap_ev	6.838
PM7_Global_Hardness_ev	3.419
PM7_Global_Softness_ev	0.2924831822170225
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-0.85475
PM7_Electrophilicity_ev	2.9089792336940627
OPENEYE_Name	2-(dimethylammonio)ethyl [(2~{S})-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH+](C)C)O)COC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C47H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,25-28,45H,5-6,8,10-12,17-18,23-24,29-44H2,1-4H3,(H,51,52)/f/h48H
InChI_3D	1S/C47H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,25-28,45H,5-6,8,10-12,17-18,23-24,29-44H2,1-4H3,(H,51,52)/p+1/b9-7-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-/t45-/m0/s1
AuxInfo	1/1/N:17,18,19,20,26,32,11,38,7,33,22,27,3,13,1,9,21,24,2,5,4,6,23,25,8,10,12,14,28,29,34,35,39,40,41,42,36,37,30,31,43,44,45,46,47,15,16,48,49,50,51,52,53,55,56,54,57/E:(3,4)(51,52)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11s17;s13;s12;s14;s15;s16;s18;s27;s28;s29;s30;s31;s32s33;s34;s35;s36s39;s37s40;;s43;;;s45s46;s19s20s43;d15;d16;;;s15s45;s16s47;s44;s46;d51s52s55s56;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;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;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;12.366,14.0981,0;11.5,13.5981,0;.5,-2.5981,0;1.5,2.5981,0;12.366,16.0981,0;11.5,11.5981,0;0,-3.4641,0;2,1.7321,0;13.232,16.5981,0;10.634,11.0981,0;9,1.7321,0;10.634,4.0981,0;-2,-3.4641,0;13.232,21.5981,0;18.5,1.5981,0;19.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;12.366,15.0981,0;11.5,12.5981,0;-1,-3.4641,0;13.232,17.5981,0;3,1.7321,0;10.634,10.0981,0;8,1.7321,0;10.634,5.0981,0;13.232,20.5981,0;13.232,18.5981,0;4,1.7321,0;10.634,9.0981,0;7,1.7321,0;10.634,6.0981,0;13.232,19.5981,0;5,1.7321,0;10.634,8.0981,0;6,1.7321,0;10.634,7.0981,0;17.5,2.5981,0;16.5,2.5981,0;10.5,2.5981,0;12.5,2.5981,0;11.5,2.5981,0;18.5,2.5981,0;9.5,.866,0;9.7679,3.5981,0;14.5,3.5981,0;14.5,1.5981,0;9.5,2.5981,0;11.5,3.5981,0;15.5,2.5981,0;13.5,2.5981,0;14.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;12.799,13.8481,0;11.067,13.8481,0;1,-2.5981,0;1.75,3.0311,0;11.933,16.3481,0;11.933,11.3481,0;.25,-3.8971,0;1.75,1.299,0;13.6651,16.3481,0;10.201,11.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;12.732,21.5981,0;13.732,21.5981,0;13.232,22.0981,0;18,1.5981,0;19,1.5981,0;18.5,1.0981,0;19.5,3.0981,0;19.5,2.0981,0;20,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;11.866,15.0981,0;12.866,15.0981,0;12,12.5981,0;11,12.5981,0;-1,-2.9641,0;-1,-3.9641,0;12.732,17.5981,0;13.732,17.5981,0;3,2.2321,0;3,1.2321,0;11.134,10.0981,0;10.134,10.0981,0;8,1.2321,0;8,2.2321,0;10.134,5.0981,0;11.134,5.0981,0;13.732,20.5981,0;12.732,20.5981,0;12.732,18.5981,0;13.732,18.5981,0;4,2.2321,0;4,1.2321,0;11.134,9.0981,0;10.134,9.0981,0;7,1.2321,0;7,2.2321,0;10.134,6.0981,0;11.134,6.0981,0;13.732,19.5981,0;12.732,19.5981,0;5,2.2321,0;5,1.2321,0;11.134,8.0981,0;10.134,8.0981,0;6,1.2321,0;6,2.2321,0;10.134,7.0981,0;11.134,7.0981,0;17.5,2.0981,0;17.5,3.0981,0;16.5,2.0981,0;16.5,3.0981,0;10.5,2.0981,0;10.5,3.0981,0;12.5,3.0981,0;12.5,2.0981,0;11.5,2.0981,0;18.5,3.0981,0;
Duplicates	ChEBI185533_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185533_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185533_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185533_s0_p7.sdf