CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178459_s0_p7 (94596)

Formula C₄₂H₈₂NO₈P

MW 760.09

InChIKey FJJABKKCKHMFRD-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 44

Unbranched_Chain 19

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 13.13

logP 11.506

PSA 145.81

MR 222.064

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -558.31412

PM7_Total_Energy_ev -8995.89637

PM7_Electronic_Energy_ev -124840.32964

PM7_Dipole_Debye 8.81427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev 0.488

PM7_COSMO_Area_square_ang 683.97

PM7_COSMO_Volue_cubic_ang 1107.21

PM7_Electron_Affinity_ev -0.488

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 9.162

PM7_Global_Hardness_ev 4.581

PM7_Global_Softness_ev 0.21829294913774286

PM7_Chemical_Potential_ev -4.093

PM7_Electronigativity_ev 4.093

PM7_Back_Donation_Energy_ev -1.14525

PM7_Electrophilicity_ev 1.8284925780397294

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-heptadecanoyloxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] phosphate

SMILES C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,40H,3-16,18,20-39,43H2,1-2H3,(H,46,47)/f/h43H

InChI_3D 1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,40H,3-16,18,20-39,43H2,1-2H3,(H,46,47)/p+1/b19-17-/t40-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,36,1,37,2,8,14,35,20,33,26,31,30,27,28,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26s28;s27;s29;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d3;d4;;;s3s40;s4s42;s39;s41;d46s47s50s51;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s41;s42;s43;s43;s43;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-4,6.9282,0;-12.866,-18.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-17.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-16.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-2.5,4.3301,0;-12.866,-15.5,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-14.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-13.5,0;-12.866,-8.5,0;-12.866,-12.5,0;-12.866,-9.5,0;-12.866,-11.5,0;-12.866,-10.5,0;-12,6,0;-12,5,0;-12,-1,0;-12,1,0;-12,0,0;-12,7,0;-13.732,-2,0;-11,-1.7321,0;-11,3,0;-13,3,0;-12,-2,0;-11,0,0;-12,4,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-13.366,-18.5,0;-12.366,-18.5,0;-12.866,-19,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.366,-17.5,0;-13.366,-17.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.366,-16.5,0;-13.366,-16.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.366,-15.5,0;-13.366,-15.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-14.5,0;-13.366,-14.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-13.5,0;-13.366,-13.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-12.5,0;-13.366,-12.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-10.5,0;-12.366,-10.5,0;-11.5,6,0;-12.5,6,0;-12.5,5,0;-11.5,5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-11.5,7,0;-12.5,7,0;-12,7.5,0;

Duplicates ChEBI178459_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178459_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178459_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178459_s0_p7.sdf

Formula	C₄₂H₈₂NO₈P
MW	760.09
InChIKey	FJJABKKCKHMFRD-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	44
Unbranched_Chain	19
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	13.13
logP	11.506
PSA	145.81
MR	222.064
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-558.31412
PM7_Total_Energy_ev	-8995.89637
PM7_Electronic_Energy_ev	-124840.32964
PM7_Dipole_Debye	8.81427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	0.488
PM7_COSMO_Area_square_ang	683.97
PM7_COSMO_Volue_cubic_ang	1107.21
PM7_Electron_Affinity_ev	-0.488
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	9.162
PM7_Global_Hardness_ev	4.581
PM7_Global_Softness_ev	0.21829294913774286
PM7_Chemical_Potential_ev	-4.093
PM7_Electronigativity_ev	4.093
PM7_Back_Donation_Energy_ev	-1.14525
PM7_Electrophilicity_ev	1.8284925780397294
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-heptadecanoyloxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] phosphate
SMILES	C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,40H,3-16,18,20-39,43H2,1-2H3,(H,46,47)/f/h43H
InChI_3D	1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,40H,3-16,18,20-39,43H2,1-2H3,(H,46,47)/p+1/b19-17-/t40-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,36,1,37,2,8,14,35,20,33,26,31,30,27,28,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26s28;s27;s29;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d3;d4;;;s3s40;s4s42;s39;s41;d46s47s50s51;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s41;s42;s43;s43;s43;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-4,6.9282,0;-12.866,-18.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-17.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-16.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-2.5,4.3301,0;-12.866,-15.5,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-14.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-13.5,0;-12.866,-8.5,0;-12.866,-12.5,0;-12.866,-9.5,0;-12.866,-11.5,0;-12.866,-10.5,0;-12,6,0;-12,5,0;-12,-1,0;-12,1,0;-12,0,0;-12,7,0;-13.732,-2,0;-11,-1.7321,0;-11,3,0;-13,3,0;-12,-2,0;-11,0,0;-12,4,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-13.366,-18.5,0;-12.366,-18.5,0;-12.866,-19,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.366,-17.5,0;-13.366,-17.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.366,-16.5,0;-13.366,-16.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.366,-15.5,0;-13.366,-15.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-14.5,0;-13.366,-14.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-13.5,0;-13.366,-13.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-12.5,0;-13.366,-12.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-10.5,0;-12.366,-10.5,0;-11.5,6,0;-12.5,6,0;-12.5,5,0;-11.5,5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-11.5,7,0;-12.5,7,0;-12,7.5,0;
Duplicates	ChEBI178459_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178459_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178459_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178459_s0_p7.sdf