CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187334_s0_p7 (101764)

Formula C₄₈H₈₃NO₁₀P

MW 865.16

InChIKey BKFFHGYRTQRAOC-HKOCFNIMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 145

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 144

Rotat_Bonds 47

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 9.82

logP 12.0137

PSA 183.11

MR 250.782

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -632.89825

PM7_Total_Energy_ev -10337.73399

PM7_Electronic_Energy_ev -152888.13559

PM7_Dipole_Debye 15.35831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.119

PM7_LUMO_Energy_ev 2.882

PM7_COSMO_Area_square_ang 729.24

PM7_COSMO_Volue_cubic_ang 1203.16

PM7_Electron_Affinity_ev -2.882

PM7_Ionization_Energy_ev 6.119

PM7_Energy_Gap_ev 9.001

PM7_Global_Hardness_ev 4.5005

PM7_Global_Softness_ev 0.22219753360737696

PM7_Chemical_Potential_ev -1.6185

PM7_Electronigativity_ev 1.6185

PM7_Back_Donation_Energy_ev -1.125125

PM7_Electrophilicity_ev 0.29102791356515945

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(~{Z})-icos-11-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C48H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,44-45H,3-10,12,14-16,21,23,25-27,29,31-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/fC48H83NO10P/h49H/q-1

InChI_3D 1S/C48H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,44-45H,3-10,12,14-16,21,23,25-27,29,31-43,49H2,1-2H3,(H,52,53)(H,54,55)/p+1/b13-11-,19-17-,20-18-,24-22-,30-28-/t44-,45+/m1/s1

AuxInfo 1/1/N:14,15,25,26,33,34,27,39,19,40,7,36,5,29,17,21,3,9,1,10,16,2,22,4,30,18,37,6,41,8,43,20,42,28,38,35,31,32,23,24,45,46,44,48,47,11,12,13,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s14;s15;s19;s20;s21;s22;s23;s24;s25s27;s26;s28s32;s29;s30;s31;s34;s36s39;s37;s38;s41s42;;;;s13s44;s45s46;s47;d11;d12;d13;;s13;;s11s45;s12s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;s49;s49;s49;/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;9.5,15.5981,0;10.366,15.0981,0;10.366,5.0981,0;8,3.4641,0;10.5,-3.4019,0;-.5,-6.0622,0;9.5,23.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;9.5,16.5981,0;10.366,14.0981,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;9.5,22.5981,0;-2,-3.4641,0;4,3.4641,0;9.5,17.5981,0;10.366,13.0981,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;9.5,21.5981,0;5,3.4641,0;9.5,18.5981,0;10.366,12.0981,0;10.366,8.0981,0;9.5,20.5981,0;9.5,19.5981,0;10.366,11.0981,0;10.366,9.0981,0;10.366,10.0981,0;9.5,-2.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,-3.4019,0;9.5,2.5981,0;9.5,-4.4019,0;11.232,4.5981,0;8.5,4.3301,0;11,-2.5359,0;8.5,-.4019,0;11,-4.2679,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,-1.4019,0;9.5,.5981,0;9.5,-.4019,0;.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;-3.5,-1.7321,0;1.75,3.8971,0;9.067,15.3481,0;10.799,15.3481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,23.5981,0;9,23.5981,0;9.5,24.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10,16.5981,0;9,16.5981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9,22.5981,0;10,22.5981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10,17.5981,0;9,17.5981,0;9.866,13.0981,0;10.866,13.0981,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9,21.5981,0;10,21.5981,0;5,2.9641,0;5,3.9641,0;10,18.5981,0;9,18.5981,0;9.866,12.0981,0;10.866,12.0981,0;10.866,8.0981,0;9.866,8.0981,0;9,20.5981,0;10,20.5981,0;10,19.5981,0;9,19.5981,0;9.866,11.0981,0;10.866,11.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,10.0981,0;10.866,10.0981,0;10,-2.4019,0;9,-2.4019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;9,-3.4019,0;10,2.5981,0;9,-4.4019,0;10,-4.4019,0;9.5,-4.9019,0;

Duplicates ChEBI187334_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187334_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187334_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187334_s0_p7.sdf

Formula	C₄₈H₈₃NO₁₀P
MW	865.16
InChIKey	BKFFHGYRTQRAOC-HKOCFNIMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	145
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	144
Rotat_Bonds	47
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	9.82
logP	12.0137
PSA	183.11
MR	250.782
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-632.89825
PM7_Total_Energy_ev	-10337.73399
PM7_Electronic_Energy_ev	-152888.13559
PM7_Dipole_Debye	15.35831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.119
PM7_LUMO_Energy_ev	2.882
PM7_COSMO_Area_square_ang	729.24
PM7_COSMO_Volue_cubic_ang	1203.16
PM7_Electron_Affinity_ev	-2.882
PM7_Ionization_Energy_ev	6.119
PM7_Energy_Gap_ev	9.001
PM7_Global_Hardness_ev	4.5005
PM7_Global_Softness_ev	0.22219753360737696
PM7_Chemical_Potential_ev	-1.6185
PM7_Electronigativity_ev	1.6185
PM7_Back_Donation_Energy_ev	-1.125125
PM7_Electrophilicity_ev	0.29102791356515945
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(~{Z})-icos-11-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C48H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,44-45H,3-10,12,14-16,21,23,25-27,29,31-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/fC48H83NO10P/h49H/q-1
InChI_3D	1S/C48H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,44-45H,3-10,12,14-16,21,23,25-27,29,31-43,49H2,1-2H3,(H,52,53)(H,54,55)/p+1/b13-11-,19-17-,20-18-,24-22-,30-28-/t44-,45+/m1/s1
AuxInfo	1/1/N:14,15,25,26,33,34,27,39,19,40,7,36,5,29,17,21,3,9,1,10,16,2,22,4,30,18,37,6,41,8,43,20,42,28,38,35,31,32,23,24,45,46,44,48,47,11,12,13,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s14;s15;s19;s20;s21;s22;s23;s24;s25s27;s26;s28s32;s29;s30;s31;s34;s36s39;s37;s38;s41s42;;;;s13s44;s45s46;s47;d11;d12;d13;;s13;;s11s45;s12s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;s49;s49;s49;/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;9.5,15.5981,0;10.366,15.0981,0;10.366,5.0981,0;8,3.4641,0;10.5,-3.4019,0;-.5,-6.0622,0;9.5,23.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;9.5,16.5981,0;10.366,14.0981,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;9.5,22.5981,0;-2,-3.4641,0;4,3.4641,0;9.5,17.5981,0;10.366,13.0981,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;9.5,21.5981,0;5,3.4641,0;9.5,18.5981,0;10.366,12.0981,0;10.366,8.0981,0;9.5,20.5981,0;9.5,19.5981,0;10.366,11.0981,0;10.366,9.0981,0;10.366,10.0981,0;9.5,-2.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,-3.4019,0;9.5,2.5981,0;9.5,-4.4019,0;11.232,4.5981,0;8.5,4.3301,0;11,-2.5359,0;8.5,-.4019,0;11,-4.2679,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,-1.4019,0;9.5,.5981,0;9.5,-.4019,0;.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;-3.5,-1.7321,0;1.75,3.8971,0;9.067,15.3481,0;10.799,15.3481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,23.5981,0;9,23.5981,0;9.5,24.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10,16.5981,0;9,16.5981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9,22.5981,0;10,22.5981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10,17.5981,0;9,17.5981,0;9.866,13.0981,0;10.866,13.0981,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9,21.5981,0;10,21.5981,0;5,2.9641,0;5,3.9641,0;10,18.5981,0;9,18.5981,0;9.866,12.0981,0;10.866,12.0981,0;10.866,8.0981,0;9.866,8.0981,0;9,20.5981,0;10,20.5981,0;10,19.5981,0;9,19.5981,0;9.866,11.0981,0;10.866,11.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,10.0981,0;10.866,10.0981,0;10,-2.4019,0;9,-2.4019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;9,-3.4019,0;10,2.5981,0;9,-4.4019,0;10,-4.4019,0;9.5,-4.9019,0;
Duplicates	ChEBI187334_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187334_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187334_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187334_s0_p7.sdf