CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184248_s0_p0 (98979)

Formula C₄₁H₇₆NO₇P

MW 726.03

InChIKey VHAWQVDBQCJVRY-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 40

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.99

logP 12.682

PSA 127.12

MR 214.378

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.96385

PM7_Total_Energy_ev -8494.67592

PM7_Electronic_Energy_ev -114593.66218

PM7_Dipole_Debye 1.7386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.491

PM7_COSMO_Area_square_ang 681.03

PM7_COSMO_Volue_cubic_ang 1061.81

PM7_Electron_Affinity_ev 0.491

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 2.6981532461573754

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-hexadec-1-enoxy]propyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate

SMILES C(=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC=CCCCCCCCCCCCCCC)CC=CCCCCC

Canonical_SMILES CCCCCCCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC

InChI 1/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)47-38-40(39-49-50(44,45)48-37-35-42)46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,33,36,40H,3-10,12,14-16,18,20,23-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)47-38-40(39-49-50(44,45)48-37-35-42)46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,33,36,40H,3-10,12,14-16,18,20,23-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,22-21-,36-33-/t40-/m1/s1

AuxInfo 1/1/N:10,11,18,19,24,25,20,29,14,31,5,33,3,35,12,36,1,34,2,13,4,6,32,15,30,21,27,26,22,28,16,23,7,17,37,8,38,39,40,41,9,42,43,44,45,46,47,48,49,50/E:(44,45)/F:10,11,18,19,24,25,20,29,14,31,5,33,3,35,12,36,1,34,2,13,4,6,32,15,30,21,27,26,22,28,16,23,7,17,37,8,38,39,40,41,9,42,43,45,44,46,47,48,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s1s3;s2s4;s5;s6;s7;s9;s10;s11;s14;s15;s16;s17;s18s20;s19;s21;s22;s23s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d9;;;s8s41;s9s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s42;s42;s45;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;7.232,-9.2583,0;6.366,-9.7583,0;3.5,-9.5263,0;4.5,2.5981,0;7.2321,4.7417,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;7.232,-8.2583,0;3,-8.6603,0;3.5,2.5981,0;7.2321,3.7417,0;1.5,2.5981,0;1,-5.1962,0;7.232,-7.2583,0;2.5,-7.7942,0;2.5,2.5981,0;7.2321,2.7417,0;1.5,-6.0622,0;7.232,-6.2583,0;2,-6.9282,0;7.2321,1.7417,0;7.232,-5.2583,0;7.2321,.7417,0;7.232,-4.2583,0;7.2321,-.2583,0;7.2321,-3.2583,0;7.2321,-1.2583,0;7.2321,-2.2583,0;9.5981,-12.3564,0;8.732,-12.8564,0;5,-10.3923,0;6,-12.1244,0;5.5,-11.2583,0;10.4641,-11.8564,0;3,-10.3923,0;7.5,-14.7224,0;6.134,-14.3564,0;6.366,-10.7583,0;4.5,-9.5263,0;7.866,-13.3564,0;6.5,-12.9904,0;7,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;7.6651,-9.5083,0;5.933,-9.5083,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;6.7321,4.7417,0;7.7321,4.7417,0;7.2321,5.2417,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;6.732,-8.2583,0;7.732,-8.2583,0;2.567,-8.9103,0;3.433,-8.4103,0;3.5,3.0981,0;3.5,2.0981,0;7.7321,3.7417,0;6.7321,3.7417,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;6.732,-7.2583,0;7.732,-7.2583,0;2.067,-8.0442,0;2.933,-7.5442,0;2.5,3.0981,0;2.5,2.0981,0;7.7321,2.7417,0;6.7321,2.7417,0;1.933,-5.8122,0;1.067,-6.3122,0;6.732,-6.2583,0;7.732,-6.2583,0;1.567,-7.1782,0;2.433,-6.6782,0;7.7321,1.7417,0;6.7321,1.7417,0;6.732,-5.2583,0;7.732,-5.2583,0;7.7321,.7417,0;6.7321,.7417,0;6.732,-4.2583,0;7.732,-4.2583,0;7.7321,-.2583,0;6.7321,-.2583,0;6.7321,-3.2583,0;7.7321,-3.2583,0;7.7321,-1.2583,0;6.7321,-1.2583,0;6.7321,-2.2583,0;7.7321,-2.2583,0;9.3481,-11.9234,0;9.8481,-12.7894,0;8.982,-13.2894,0;8.482,-12.4234,0;4.567,-10.6423,0;5.433,-10.1423,0;6.433,-11.8744,0;5.567,-12.3744,0;5.067,-11.5083,0;10.4641,-11.3564,0;10.8971,-12.1064,0;6.134,-14.8564,0;

Duplicates ChEBI184248_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184248_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184248_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184248_s0_p0.sdf

Formula	C₄₁H₇₆NO₇P
MW	726.03
InChIKey	VHAWQVDBQCJVRY-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	40
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.99
logP	12.682
PSA	127.12
MR	214.378
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.96385
PM7_Total_Energy_ev	-8494.67592
PM7_Electronic_Energy_ev	-114593.66218
PM7_Dipole_Debye	1.7386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.491
PM7_COSMO_Area_square_ang	681.03
PM7_COSMO_Volue_cubic_ang	1061.81
PM7_Electron_Affinity_ev	0.491
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	2.6981532461573754
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-hexadec-1-enoxy]propyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILES	C(=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC=CCCCCCCCCCCCCCC)CC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI	1/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)47-38-40(39-49-50(44,45)48-37-35-42)46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,33,36,40H,3-10,12,14-16,18,20,23-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)47-38-40(39-49-50(44,45)48-37-35-42)46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,33,36,40H,3-10,12,14-16,18,20,23-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,22-21-,36-33-/t40-/m1/s1
AuxInfo	1/1/N:10,11,18,19,24,25,20,29,14,31,5,33,3,35,12,36,1,34,2,13,4,6,32,15,30,21,27,26,22,28,16,23,7,17,37,8,38,39,40,41,9,42,43,44,45,46,47,48,49,50/E:(44,45)/F:10,11,18,19,24,25,20,29,14,31,5,33,3,35,12,36,1,34,2,13,4,6,32,15,30,21,27,26,22,28,16,23,7,17,37,8,38,39,40,41,9,42,43,45,44,46,47,48,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s1s3;s2s4;s5;s6;s7;s9;s10;s11;s14;s15;s16;s17;s18s20;s19;s21;s22;s23s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d9;;;s8s41;s9s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s42;s42;s45;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;7.232,-9.2583,0;6.366,-9.7583,0;3.5,-9.5263,0;4.5,2.5981,0;7.2321,4.7417,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;7.232,-8.2583,0;3,-8.6603,0;3.5,2.5981,0;7.2321,3.7417,0;1.5,2.5981,0;1,-5.1962,0;7.232,-7.2583,0;2.5,-7.7942,0;2.5,2.5981,0;7.2321,2.7417,0;1.5,-6.0622,0;7.232,-6.2583,0;2,-6.9282,0;7.2321,1.7417,0;7.232,-5.2583,0;7.2321,.7417,0;7.232,-4.2583,0;7.2321,-.2583,0;7.2321,-3.2583,0;7.2321,-1.2583,0;7.2321,-2.2583,0;9.5981,-12.3564,0;8.732,-12.8564,0;5,-10.3923,0;6,-12.1244,0;5.5,-11.2583,0;10.4641,-11.8564,0;3,-10.3923,0;7.5,-14.7224,0;6.134,-14.3564,0;6.366,-10.7583,0;4.5,-9.5263,0;7.866,-13.3564,0;6.5,-12.9904,0;7,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;7.6651,-9.5083,0;5.933,-9.5083,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;6.7321,4.7417,0;7.7321,4.7417,0;7.2321,5.2417,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;6.732,-8.2583,0;7.732,-8.2583,0;2.567,-8.9103,0;3.433,-8.4103,0;3.5,3.0981,0;3.5,2.0981,0;7.7321,3.7417,0;6.7321,3.7417,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;6.732,-7.2583,0;7.732,-7.2583,0;2.067,-8.0442,0;2.933,-7.5442,0;2.5,3.0981,0;2.5,2.0981,0;7.7321,2.7417,0;6.7321,2.7417,0;1.933,-5.8122,0;1.067,-6.3122,0;6.732,-6.2583,0;7.732,-6.2583,0;1.567,-7.1782,0;2.433,-6.6782,0;7.7321,1.7417,0;6.7321,1.7417,0;6.732,-5.2583,0;7.732,-5.2583,0;7.7321,.7417,0;6.7321,.7417,0;6.732,-4.2583,0;7.732,-4.2583,0;7.7321,-.2583,0;6.7321,-.2583,0;6.7321,-3.2583,0;7.7321,-3.2583,0;7.7321,-1.2583,0;6.7321,-1.2583,0;6.7321,-2.2583,0;7.7321,-2.2583,0;9.3481,-11.9234,0;9.8481,-12.7894,0;8.982,-13.2894,0;8.482,-12.4234,0;4.567,-10.6423,0;5.433,-10.1423,0;6.433,-11.8744,0;5.567,-12.3744,0;5.067,-11.5083,0;10.4641,-11.3564,0;10.8971,-12.1064,0;6.134,-14.8564,0;
Duplicates	ChEBI184248_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184248_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184248_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184248_s0_p0.sdf