CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185355_s0_p7 (99990)

Formula C₄₈H₇₃NO₁₀P

MW 855.08

InChIKey RDCLNGIPKAPMCX-UINCRMSYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 135

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 42

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 6.55

logP 10.8937

PSA 183.11

MR 248.412

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.73498

PM7_Total_Energy_ev -10199.19654

PM7_Electronic_Energy_ev -148116.00071

PM7_Dipole_Debye 28.79526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.989

PM7_LUMO_Energy_ev 2.079

PM7_COSMO_Area_square_ang 677.31

PM7_COSMO_Volue_cubic_ang 1217.15

PM7_Electron_Affinity_ev -2.079

PM7_Ionization_Energy_ev 5.989

PM7_Energy_Gap_ev 8.068

PM7_Global_Hardness_ev 4.034

PM7_Global_Softness_ev 0.2478929102627665

PM7_Chemical_Potential_ev -1.955

PM7_Electronigativity_ev 1.955

PM7_Back_Donation_Energy_ev -1.0085

PM7_Electrophilicity_ev 0.47372645017352505

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)CC=CCC=CCC

Canonical_SMILES CCCCC/C=CC/C=C/C/C=CC/C=CC/C=CCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C48H74NO10P/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/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/fC48H73NO10P/h49H/q-1

InChI_3D 1S/C48H74NO10P/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/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/p+1/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t44-,45+/m1/s1

AuxInfo 1/1/N:25,24,40,34,43,17,42,13,37,30,20,9,16,5,33,26,12,1,8,3,29,4,28,2,7,27,11,6,32,10,15,31,19,14,36,18,41,35,38,39,45,46,44,48,47,21,22,23,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s5;s2s6;s3s7;s4s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18;s19;s20;s21;s22s35;s25;s36s38;s37;s40s42;;;;s23s44;s45s46;s47;d21;d22;d23;;s23;;s21s45;s22s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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:;-12.866,-12.9641,0;-.5,-.866,0;-13.732,-13.4641,0;-1,1.7321,0;-12.866,-10.9641,0;-2.5,-.866,0;-13.732,-15.4641,0;-.5,2.5981,0;-12,-10.4641,0;-3,-1.7321,0;-14.5981,-15.9641,0;-1.5,4.3301,0;-12,-8.4641,0;-5,-1.7321,0;-14.5981,-17.9641,0;-1,5.1962,0;-11.134,-7.9641,0;-5.5,-2.5981,0;-15.4641,-18.4641,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-18,-2.4641,0;-2,6.9282,0;-15.4641,-23.4641,0;-.5,.866,0;-12.866,-11.9641,0;-1.5,-.866,0;-13.732,-14.4641,0;-1,3.4641,0;-12,-9.4641,0;-4,-1.7321,0;-14.5981,-16.9641,0;-1.5,6.0622,0;-11.134,-6.9641,0;-6.5,-2.5981,0;-15.4641,-19.4641,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-15.4641,-22.4641,0;-7.5,-2.5981,0;-15.4641,-20.4641,0;-15.4641,-21.4641,0;-17,-3.4641,0;-11,-3.4641,0;-13,-3.4641,0;-18,-3.4641,0;-12,-3.4641,0;-19,-3.4641,0;-10,-1.7321,0;-10.2679,-4.4641,0;-17.134,-1.9641,0;-15,-4.4641,0;-18.866,-1.9641,0;-15,-2.4641,0;-10,-3.4641,0;-12,-4.4641,0;-16,-3.4641,0;-14,-3.4641,0;-15,-3.4641,0;.5,0,0;-12.433,-13.2141,0;-.25,-1.299,0;-14.1651,-13.2141,0;-1.5,1.7321,0;-13.299,-10.7141,0;-2.75,-.433,0;-13.299,-15.7141,0;0,2.5981,0;-11.567,-10.7141,0;-2.75,-2.1651,0;-15.0311,-15.7141,0;-2,4.3301,0;-12.433,-8.2141,0;-5.25,-1.299,0;-14.1651,-18.2141,0;-.5,5.1962,0;-10.701,-8.2141,0;-5.25,-3.0311,0;-15.8971,-18.2141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.9641,-23.4641,0;-15.9641,-23.4641,0;-15.4641,-23.9641,0;-.933,.616,0;-.067,1.116,0;-13.366,-11.9641,0;-12.366,-11.9641,0;-1.5,-.366,0;-1.5,-1.366,0;-13.232,-14.4641,0;-14.232,-14.4641,0;-1.433,3.2141,0;-.567,3.7141,0;-12.5,-9.4641,0;-11.5,-9.4641,0;-4,-1.2321,0;-4,-2.2321,0;-14.0981,-16.9641,0;-15.0981,-16.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-11.634,-6.9641,0;-10.634,-6.9641,0;-6.5,-3.0981,0;-6.5,-2.0981,0;-14.9641,-19.4641,0;-15.9641,-19.4641,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-15.9641,-22.4641,0;-14.9641,-22.4641,0;-7.5,-3.0981,0;-7.5,-2.0981,0;-14.9641,-20.4641,0;-15.9641,-20.4641,0;-15.9641,-21.4641,0;-14.9641,-21.4641,0;-17,-2.9641,0;-17,-3.9641,0;-11,-2.9641,0;-11,-3.9641,0;-13,-3.9641,0;-13,-2.9641,0;-18,-3.9641,0;-12,-2.9641,0;-19,-3.9641,0;-19,-2.9641,0;-19.5,-3.4641,0;

Duplicates ChEBI185355_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185355_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185355_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185355_s0_p7.sdf

Formula	C₄₈H₇₃NO₁₀P
MW	855.08
InChIKey	RDCLNGIPKAPMCX-UINCRMSYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	135
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	42
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	6.55
logP	10.8937
PSA	183.11
MR	248.412
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.73498
PM7_Total_Energy_ev	-10199.19654
PM7_Electronic_Energy_ev	-148116.00071
PM7_Dipole_Debye	28.79526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.989
PM7_LUMO_Energy_ev	2.079
PM7_COSMO_Area_square_ang	677.31
PM7_COSMO_Volue_cubic_ang	1217.15
PM7_Electron_Affinity_ev	-2.079
PM7_Ionization_Energy_ev	5.989
PM7_Energy_Gap_ev	8.068
PM7_Global_Hardness_ev	4.034
PM7_Global_Softness_ev	0.2478929102627665
PM7_Chemical_Potential_ev	-1.955
PM7_Electronigativity_ev	1.955
PM7_Back_Donation_Energy_ev	-1.0085
PM7_Electrophilicity_ev	0.47372645017352505
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CC/C=C/C/C=CC/C=CC/C=CCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C48H74NO10P/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/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/fC48H73NO10P/h49H/q-1
InChI_3D	1S/C48H74NO10P/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/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/p+1/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t44-,45+/m1/s1
AuxInfo	1/1/N:25,24,40,34,43,17,42,13,37,30,20,9,16,5,33,26,12,1,8,3,29,4,28,2,7,27,11,6,32,10,15,31,19,14,36,18,41,35,38,39,45,46,44,48,47,21,22,23,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s5;s2s6;s3s7;s4s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18;s19;s20;s21;s22s35;s25;s36s38;s37;s40s42;;;;s23s44;s45s46;s47;d21;d22;d23;;s23;;s21s45;s22s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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:;-12.866,-12.9641,0;-.5,-.866,0;-13.732,-13.4641,0;-1,1.7321,0;-12.866,-10.9641,0;-2.5,-.866,0;-13.732,-15.4641,0;-.5,2.5981,0;-12,-10.4641,0;-3,-1.7321,0;-14.5981,-15.9641,0;-1.5,4.3301,0;-12,-8.4641,0;-5,-1.7321,0;-14.5981,-17.9641,0;-1,5.1962,0;-11.134,-7.9641,0;-5.5,-2.5981,0;-15.4641,-18.4641,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-18,-2.4641,0;-2,6.9282,0;-15.4641,-23.4641,0;-.5,.866,0;-12.866,-11.9641,0;-1.5,-.866,0;-13.732,-14.4641,0;-1,3.4641,0;-12,-9.4641,0;-4,-1.7321,0;-14.5981,-16.9641,0;-1.5,6.0622,0;-11.134,-6.9641,0;-6.5,-2.5981,0;-15.4641,-19.4641,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-15.4641,-22.4641,0;-7.5,-2.5981,0;-15.4641,-20.4641,0;-15.4641,-21.4641,0;-17,-3.4641,0;-11,-3.4641,0;-13,-3.4641,0;-18,-3.4641,0;-12,-3.4641,0;-19,-3.4641,0;-10,-1.7321,0;-10.2679,-4.4641,0;-17.134,-1.9641,0;-15,-4.4641,0;-18.866,-1.9641,0;-15,-2.4641,0;-10,-3.4641,0;-12,-4.4641,0;-16,-3.4641,0;-14,-3.4641,0;-15,-3.4641,0;.5,0,0;-12.433,-13.2141,0;-.25,-1.299,0;-14.1651,-13.2141,0;-1.5,1.7321,0;-13.299,-10.7141,0;-2.75,-.433,0;-13.299,-15.7141,0;0,2.5981,0;-11.567,-10.7141,0;-2.75,-2.1651,0;-15.0311,-15.7141,0;-2,4.3301,0;-12.433,-8.2141,0;-5.25,-1.299,0;-14.1651,-18.2141,0;-.5,5.1962,0;-10.701,-8.2141,0;-5.25,-3.0311,0;-15.8971,-18.2141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.9641,-23.4641,0;-15.9641,-23.4641,0;-15.4641,-23.9641,0;-.933,.616,0;-.067,1.116,0;-13.366,-11.9641,0;-12.366,-11.9641,0;-1.5,-.366,0;-1.5,-1.366,0;-13.232,-14.4641,0;-14.232,-14.4641,0;-1.433,3.2141,0;-.567,3.7141,0;-12.5,-9.4641,0;-11.5,-9.4641,0;-4,-1.2321,0;-4,-2.2321,0;-14.0981,-16.9641,0;-15.0981,-16.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-11.634,-6.9641,0;-10.634,-6.9641,0;-6.5,-3.0981,0;-6.5,-2.0981,0;-14.9641,-19.4641,0;-15.9641,-19.4641,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-15.9641,-22.4641,0;-14.9641,-22.4641,0;-7.5,-3.0981,0;-7.5,-2.0981,0;-14.9641,-20.4641,0;-15.9641,-20.4641,0;-15.9641,-21.4641,0;-14.9641,-21.4641,0;-17,-2.9641,0;-17,-3.9641,0;-11,-2.9641,0;-11,-3.9641,0;-13,-3.9641,0;-13,-2.9641,0;-18,-3.9641,0;-12,-2.9641,0;-19,-3.9641,0;-19,-2.9641,0;-19.5,-3.4641,0;
Duplicates	ChEBI185355_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185355_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185355_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185355_s0_p7.sdf