CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185421_s0_p0 (100052)

Formula C₄₁H₇₂NO₇P

MW 722

InChIKey OTJLEFPWTYBLNF-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 121

Rotat_Bonds 38

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 10.27

logP 12.234

PSA 127.12

MR 213.43

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.09823

PM7_Total_Energy_ev -8439.38326

PM7_Electronic_Energy_ev -108790.36569

PM7_Dipole_Debye 4.88294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 683.97

PM7_COSMO_Volue_cubic_ang 1037.92

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 2.888805354220248

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

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

Canonical_SMILES CCCCCCCC/C=CCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b8-6-,14-12-,19-17-,20-18-,26-24-,36-33-/t40-/m1/s1

AuxInfo 1/1/N:15,14,25,19,31,7,35,5,36,17,33,3,28,1,22,16,10,2,9,4,21,18,27,6,32,8,34,20,29,26,23,30,11,24,37,12,38,39,40,41,13,42,43,44,45,46,47,48,49,50/E:(44,45)/F:15,14,25,19,31,7,35,5,36,17,33,3,28,1,22,16,10,2,9,4,21,18,27,6,32,8,34,20,29,26,23,30,11,24,37,12,38,39,40,41,13,42,43,45,44,46,47,48,49,50/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;w11;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s13;s15;s20;s21;s22;s23;s24s26;s25;s27;s28;s29s32;s31;s33s35;;s37;;;s39s40;s37;d13;;;s12s41;s13s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s42;s42;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-7.2321,2.2583,0;-6.366,1.7583,0;-7.232,9.2583,0;-6.366,9.7583,0;-3.5,9.5263,0;-2,-3.4641,0;-6.366,-6.2417,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-7.2321,3.2583,0;-6.366,.7583,0;-7.232,8.2583,0;-3,8.6603,0;-6.366,-5.2417,0;-2,6.9282,0;-7.232,4.2583,0;-6.366,-.2417,0;-7.232,7.2583,0;-2.5,7.7942,0;-6.366,-4.2417,0;-7.232,5.2583,0;-6.366,-1.2417,0;-7.232,6.2583,0;-6.366,-3.2417,0;-6.366,-2.2417,0;-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;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-7.6651,2.0083,0;-5.933,2.0083,0;-7.6651,9.5083,0;-5.933,9.5083,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-6.866,-6.2417,0;-5.866,-6.2417,0;-6.366,-6.7417,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-7.7321,3.2583,0;-6.7321,3.2583,0;-6.866,.7583,0;-5.866,.7583,0;-6.732,8.2583,0;-7.732,8.2583,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.866,-5.2417,0;-6.866,-5.2417,0;-2.433,6.6782,0;-1.567,7.1782,0;-7.732,4.2583,0;-6.732,4.2583,0;-6.866,-.2417,0;-5.866,-.2417,0;-6.732,7.2583,0;-7.732,7.2583,0;-2.067,8.0442,0;-2.933,7.5442,0;-5.866,-4.2417,0;-6.866,-4.2417,0;-7.732,5.2583,0;-6.732,5.2583,0;-6.866,-1.2417,0;-5.866,-1.2417,0;-6.732,6.2583,0;-7.732,6.2583,0;-5.866,-3.2417,0;-6.866,-3.2417,0;-6.866,-2.2417,0;-5.866,-2.2417,0;-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 ChEBI185421_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185421_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185421_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185421_s0_p0.sdf

Formula	C₄₁H₇₂NO₇P
MW	722
InChIKey	OTJLEFPWTYBLNF-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	121
Rotat_Bonds	38
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	10.27
logP	12.234
PSA	127.12
MR	213.43
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.09823
PM7_Total_Energy_ev	-8439.38326
PM7_Electronic_Energy_ev	-108790.36569
PM7_Dipole_Debye	4.88294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	683.97
PM7_COSMO_Volue_cubic_ang	1037.92
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	2.888805354220248
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC=CCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b8-6-,14-12-,19-17-,20-18-,26-24-,36-33-/t40-/m1/s1
AuxInfo	1/1/N:15,14,25,19,31,7,35,5,36,17,33,3,28,1,22,16,10,2,9,4,21,18,27,6,32,8,34,20,29,26,23,30,11,24,37,12,38,39,40,41,13,42,43,44,45,46,47,48,49,50/E:(44,45)/F:15,14,25,19,31,7,35,5,36,17,33,3,28,1,22,16,10,2,9,4,21,18,27,6,32,8,34,20,29,26,23,30,11,24,37,12,38,39,40,41,13,42,43,45,44,46,47,48,49,50/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;w11;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s13;s15;s20;s21;s22;s23;s24s26;s25;s27;s28;s29s32;s31;s33s35;;s37;;;s39s40;s37;d13;;;s12s41;s13s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s42;s42;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-7.2321,2.2583,0;-6.366,1.7583,0;-7.232,9.2583,0;-6.366,9.7583,0;-3.5,9.5263,0;-2,-3.4641,0;-6.366,-6.2417,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-7.2321,3.2583,0;-6.366,.7583,0;-7.232,8.2583,0;-3,8.6603,0;-6.366,-5.2417,0;-2,6.9282,0;-7.232,4.2583,0;-6.366,-.2417,0;-7.232,7.2583,0;-2.5,7.7942,0;-6.366,-4.2417,0;-7.232,5.2583,0;-6.366,-1.2417,0;-7.232,6.2583,0;-6.366,-3.2417,0;-6.366,-2.2417,0;-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;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-7.6651,2.0083,0;-5.933,2.0083,0;-7.6651,9.5083,0;-5.933,9.5083,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-6.866,-6.2417,0;-5.866,-6.2417,0;-6.366,-6.7417,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-7.7321,3.2583,0;-6.7321,3.2583,0;-6.866,.7583,0;-5.866,.7583,0;-6.732,8.2583,0;-7.732,8.2583,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.866,-5.2417,0;-6.866,-5.2417,0;-2.433,6.6782,0;-1.567,7.1782,0;-7.732,4.2583,0;-6.732,4.2583,0;-6.866,-.2417,0;-5.866,-.2417,0;-6.732,7.2583,0;-7.732,7.2583,0;-2.067,8.0442,0;-2.933,7.5442,0;-5.866,-4.2417,0;-6.866,-4.2417,0;-7.732,5.2583,0;-6.732,5.2583,0;-6.866,-1.2417,0;-5.866,-1.2417,0;-6.732,6.2583,0;-7.732,6.2583,0;-5.866,-3.2417,0;-6.866,-3.2417,0;-6.866,-2.2417,0;-5.866,-2.2417,0;-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	ChEBI185421_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185421_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185421_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185421_s0_p0.sdf