CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184144_s0_p7 (98870)

Formula C₄₁H₇₂NO₈P

MW 738

InChIKey OLTAMBWFMLAKHP-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 39

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.02

logP 10.2199

PSA 145.81

MR 215.361

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -452.6107

PM7_Total_Energy_ev -8735.07275

PM7_Electronic_Energy_ev -115836.28322

PM7_Dipole_Debye 9.10948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 652.83

PM7_COSMO_Volue_cubic_ang 1029.45

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 9.941

PM7_Global_Hardness_ev 4.9705

PM7_Global_Softness_ev 0.20118700331958556

PM7_Chemical_Potential_ev -4.1675

PM7_Electronigativity_ev 4.1675

PM7_Back_Donation_Energy_ev -1.242625

PM7_Electrophilicity_ev 1.7471135952117494

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-3-tetradecanoyloxy-propyl] phosphate

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

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

InChI 1/C41H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,39H,3-4,6,8-10,12,14-15,18,21,23,25-38,42H2,1-2H3,(H,45,46)/f/h42H

InChI_3D 1S/C41H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,39H,3-4,6,8-10,12,14-15,18,21,23,25-38,42H2,1-2H3,(H,45,46)/p+1/b7-5-,13-11-,17-16-,20-19-,24-22-/t39-/m1/s1

AuxInfo 1/1/N:13,14,19,23,9,27,7,30,17,32,5,34,3,36,15,1,2,16,4,6,18,8,35,10,33,20,31,24,29,28,25,26,21,22,37,38,39,40,41,11,12,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d11;d12;;;s11s39;s12s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;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;s42;s42;s42;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-.866,0;-13.866,.768,0;-11.5,-.866,0;-2,6.9282,0;-13.866,13.768,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-.866,0;-13.866,1.768,0;-10.5,-.866,0;-13.866,12.768,0;-7.5,-.866,0;-13.866,2.768,0;-9.5,-.866,0;-13.866,11.768,0;-8.5,-.866,0;-13.866,3.768,0;-13.866,10.768,0;-13.866,4.768,0;-13.866,9.768,0;-13.866,5.768,0;-13.866,8.768,0;-13.866,6.768,0;-13.866,7.768,0;-13,-7.732,0;-13,-6.732,0;-13,-.732,0;-13,-2.732,0;-13,-1.732,0;-13,-8.732,0;-14.732,.268,0;-12,0,0;-12,-4.7321,0;-14,-4.732,0;-13,.268,0;-12,-1.7321,0;-13,-5.732,0;-13,-3.732,0;-13,-4.732,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-2.1651,0;-.5,5.1962,0;-5.25,-.433,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.366,13.768,0;-13.366,13.768,0;-13.866,14.268,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-2.2321,0;-4,-1.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-1.366,0;-6.5,-.366,0;-14.366,1.768,0;-13.366,1.768,0;-10.5,-.366,0;-10.5,-1.366,0;-13.366,12.768,0;-14.366,12.768,0;-7.5,-1.366,0;-7.5,-.366,0;-14.366,2.768,0;-13.366,2.768,0;-9.5,-.366,0;-9.5,-1.366,0;-13.366,11.768,0;-14.366,11.768,0;-8.5,-1.366,0;-8.5,-.366,0;-14.366,3.768,0;-13.366,3.768,0;-13.366,10.768,0;-14.366,10.768,0;-14.366,4.768,0;-13.366,4.768,0;-13.366,9.768,0;-14.366,9.768,0;-14.366,5.768,0;-13.366,5.7679,0;-13.366,8.768,0;-14.366,8.768,0;-14.366,6.768,0;-13.366,6.7679,0;-13.366,7.7679,0;-14.366,7.768,0;-12.5,-7.732,0;-13.5,-7.732,0;-13.5,-6.732,0;-12.5,-6.732,0;-13.5,-.732,0;-12.5,-.7321,0;-12.5,-2.7321,0;-13.5,-2.732,0;-13.5,-1.732,0;-12.5,-8.732,0;-13.5,-8.732,0;-13,-9.232,0;

Duplicates ChEBI184144_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184144_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184144_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184144_s0_p7.sdf

Formula	C₄₁H₇₂NO₈P
MW	738
InChIKey	OLTAMBWFMLAKHP-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	39
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.02
logP	10.2199
PSA	145.81
MR	215.361
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-452.6107
PM7_Total_Energy_ev	-8735.07275
PM7_Electronic_Energy_ev	-115836.28322
PM7_Dipole_Debye	9.10948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	652.83
PM7_COSMO_Volue_cubic_ang	1029.45
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	9.941
PM7_Global_Hardness_ev	4.9705
PM7_Global_Softness_ev	0.20118700331958556
PM7_Chemical_Potential_ev	-4.1675
PM7_Electronigativity_ev	4.1675
PM7_Back_Donation_Energy_ev	-1.242625
PM7_Electrophilicity_ev	1.7471135952117494
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-3-tetradecanoyloxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C41H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,39H,3-4,6,8-10,12,14-15,18,21,23,25-38,42H2,1-2H3,(H,45,46)/f/h42H
InChI_3D	1S/C41H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,39H,3-4,6,8-10,12,14-15,18,21,23,25-38,42H2,1-2H3,(H,45,46)/p+1/b7-5-,13-11-,17-16-,20-19-,24-22-/t39-/m1/s1
AuxInfo	1/1/N:13,14,19,23,9,27,7,30,17,32,5,34,3,36,15,1,2,16,4,6,18,8,35,10,33,20,31,24,29,28,25,26,21,22,37,38,39,40,41,11,12,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d11;d12;;;s11s39;s12s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;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;s42;s42;s42;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-.866,0;-13.866,.768,0;-11.5,-.866,0;-2,6.9282,0;-13.866,13.768,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-.866,0;-13.866,1.768,0;-10.5,-.866,0;-13.866,12.768,0;-7.5,-.866,0;-13.866,2.768,0;-9.5,-.866,0;-13.866,11.768,0;-8.5,-.866,0;-13.866,3.768,0;-13.866,10.768,0;-13.866,4.768,0;-13.866,9.768,0;-13.866,5.768,0;-13.866,8.768,0;-13.866,6.768,0;-13.866,7.768,0;-13,-7.732,0;-13,-6.732,0;-13,-.732,0;-13,-2.732,0;-13,-1.732,0;-13,-8.732,0;-14.732,.268,0;-12,0,0;-12,-4.7321,0;-14,-4.732,0;-13,.268,0;-12,-1.7321,0;-13,-5.732,0;-13,-3.732,0;-13,-4.732,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-2.1651,0;-.5,5.1962,0;-5.25,-.433,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.366,13.768,0;-13.366,13.768,0;-13.866,14.268,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-2.2321,0;-4,-1.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-1.366,0;-6.5,-.366,0;-14.366,1.768,0;-13.366,1.768,0;-10.5,-.366,0;-10.5,-1.366,0;-13.366,12.768,0;-14.366,12.768,0;-7.5,-1.366,0;-7.5,-.366,0;-14.366,2.768,0;-13.366,2.768,0;-9.5,-.366,0;-9.5,-1.366,0;-13.366,11.768,0;-14.366,11.768,0;-8.5,-1.366,0;-8.5,-.366,0;-14.366,3.768,0;-13.366,3.768,0;-13.366,10.768,0;-14.366,10.768,0;-14.366,4.768,0;-13.366,4.768,0;-13.366,9.768,0;-14.366,9.768,0;-14.366,5.768,0;-13.366,5.7679,0;-13.366,8.768,0;-14.366,8.768,0;-14.366,6.768,0;-13.366,6.7679,0;-13.366,7.7679,0;-14.366,7.768,0;-12.5,-7.732,0;-13.5,-7.732,0;-13.5,-6.732,0;-12.5,-6.732,0;-13.5,-.732,0;-12.5,-.7321,0;-12.5,-2.7321,0;-13.5,-2.732,0;-13.5,-1.732,0;-12.5,-8.732,0;-13.5,-8.732,0;-13,-9.232,0;
Duplicates	ChEBI184144_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184144_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184144_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184144_s0_p7.sdf