CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191089_s0 (104951)

Formula C₄₅H₇₈NO₉P

MW 808.09

InChIKey DFDNEKBVWYNWBE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 41

Unbranched_Chain 16

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 9.54

logP 10.8211

PSA 138.4

MR 233.687

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -465.15462

PM7_Total_Energy_ev -9601.62062

PM7_Electronic_Energy_ev -129370.94436

PM7_Dipole_Debye 15.59302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 772.83

PM7_COSMO_Volue_cubic_ang 1128

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 2.6357270916334663

OPENEYE_Name [(2~{S})-3-[(~{Z})-heptadec-9-enoyl]oxy-2-[(5~{Z},8~{Z},10~{E},12~{S},14~{Z},17~{Z})-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=CC(CC=CCC=CCC)O

Canonical_SMILES CCCCCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC=C[C@H](C/C=CC/C=CCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C45H78NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-33-29-25-22-21-23-27-31-35-42(47)34-30-26-13-11-9-7-2/h9,11,16-17,22-23,25-27,30-31,35,42-43,47H,6-8,10,12-15,18-21,24,28-29,32-34,36-41H2,1-5H3

InChI_3D 1S/C45H78NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-33-29-25-22-21-23-27-31-35-42(47)34-30-26-13-11-9-7-2/h9,11,16-17,22-23,25-27,30-31,35,42-43,47H,6-8,10,12-15,18-21,24,28-29,32-34,36-41H2,1-5H3/p+1/b11-9-,17-16-,25-22-,27-23-,30-26-,35-31+/t42-,43-/m0/s1

AuxInfo 1/0/N:16,15,17,18,19,29,22,34,9,38,6,35,21,31,24,11,12,25,32,36,20,5,3,39,8,7,1,37,23,10,2,33,30,26,4,27,28,40,41,42,43,44,45,13,14,46,51,48,49,47,50,52,54,55,53,56/E:(3,4,5)(50,51)/CRV:46+1,50-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;w5;w6;w7;;w11;;;;;;;;s3s5;s6s7;s9s15;s8;s11;s12;s10;s13;s14;s16;s23s28;s24;s25;s27;s29;s31;s32;s33;s34s35;s36s37;;s40;;;s4s26;s42s43;s17s18s19s40;;d13;d14;;s44;s13s42;s14s45;s41;s43;s47d50s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;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;s42;s43;s43;s44;s45;s51;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-2,-6.9282,0;-1,-5.1962,0;-3,1.7321,0;-1.5,-7.7942,0;-1.5,-4.3301,0;-8.5,11.866,0;-9.366,11.366,0;-9.366,3.366,0;-7,1.7321,0;-2.5,-9.5263,0;-8.5,18.866,0;-8.5,-7.134,0;-9.5,-6.134,0;-7.5,-6.134,0;-1.5,.866,0;-1.5,-6.0622,0;-2,-8.6603,0;-4,1.7321,0;-8.5,12.866,0;-9.366,10.366,0;-1,-3.4641,0;-9.366,4.366,0;-6,1.7321,0;-8.5,17.866,0;-5,1.7321,0;-8.5,13.866,0;-9.366,9.366,0;-9.366,5.366,0;-8.5,16.866,0;-8.5,14.866,0;-9.366,8.366,0;-9.366,6.366,0;-8.5,15.866,0;-9.366,7.366,0;-8.5,-5.134,0;-8.5,-4.134,0;-8.5,1.866,0;-8.5,-.134,0;-.5,-2.5981,0;-8.5,.866,0;-8.5,-6.134,0;-7.5,-2.134,0;-10.2321,2.866,0;-7.5,2.5981,0;-9.5,-2.134,0;.366,-3.0981,0;-8.5,2.866,0;-7.5,.866,0;-8.5,-3.134,0;-8.5,-1.134,0;-8.5,-2.134,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.75,.433,0;-2.5,-6.9282,0;-.5,-5.1962,0;-2.75,2.1651,0;-1,-7.7942,0;-2,-4.3301,0;-8.067,11.616,0;-9.799,11.616,0;-2.933,-9.2763,0;-2.067,-9.7763,0;-2.75,-9.9593,0;-9,18.866,0;-8,18.866,0;-8.5,19.366,0;-8,-7.134,0;-9,-7.134,0;-8.5,-7.634,0;-9.5,-6.634,0;-9.5,-5.634,0;-10,-6.134,0;-7.5,-5.634,0;-7.5,-6.634,0;-7,-6.134,0;-1.5,1.366,0;-1.5,.366,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-2.433,-8.4103,0;-1.567,-8.9103,0;-4,2.2321,0;-4,1.2321,0;-9,12.866,0;-8,12.866,0;-8.866,10.366,0;-9.866,10.366,0;-.567,-3.7141,0;-1.433,-3.2141,0;-9.866,4.366,0;-8.866,4.366,0;-6,1.2321,0;-6,2.2321,0;-8,17.866,0;-9,17.866,0;-5,2.2321,0;-5,1.2321,0;-9,13.866,0;-8,13.866,0;-8.866,9.366,0;-9.866,9.366,0;-9.866,5.366,0;-8.866,5.366,0;-8,16.866,0;-9,16.866,0;-9,14.866,0;-8,14.866,0;-8.866,8.366,0;-9.866,8.366,0;-9.866,6.366,0;-8.866,6.366,0;-8,15.866,0;-9,15.866,0;-8.866,7.366,0;-9.866,7.366,0;-8,-5.134,0;-9,-5.134,0;-9,-4.134,0;-8,-4.134,0;-9,1.866,0;-8,1.866,0;-8,-.134,0;-9,-.134,0;-.933,-2.3481,0;-9,.866,0;.799,-2.8481,0;

Duplicates ChEBI191089_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191089_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191089_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191089_s0.sdf

Formula	C₄₅H₇₈NO₉P
MW	808.09
InChIKey	DFDNEKBVWYNWBE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	41
Unbranched_Chain	16
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	9.54
logP	10.8211
PSA	138.4
MR	233.687
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-465.15462
PM7_Total_Energy_ev	-9601.62062
PM7_Electronic_Energy_ev	-129370.94436
PM7_Dipole_Debye	15.59302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	772.83
PM7_COSMO_Volue_cubic_ang	1128
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	2.6357270916334663
OPENEYE_Name	[(2~{S})-3-[(~{Z})-heptadec-9-enoyl]oxy-2-[(5~{Z},8~{Z},10~{E},12~{S},14~{Z},17~{Z})-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=CC(CC=CCC=CCC)O
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC=C[C@H](C/C=CC/C=CCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C45H78NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-33-29-25-22-21-23-27-31-35-42(47)34-30-26-13-11-9-7-2/h9,11,16-17,22-23,25-27,30-31,35,42-43,47H,6-8,10,12-15,18-21,24,28-29,32-34,36-41H2,1-5H3
InChI_3D	1S/C45H78NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-33-29-25-22-21-23-27-31-35-42(47)34-30-26-13-11-9-7-2/h9,11,16-17,22-23,25-27,30-31,35,42-43,47H,6-8,10,12-15,18-21,24,28-29,32-34,36-41H2,1-5H3/p+1/b11-9-,17-16-,25-22-,27-23-,30-26-,35-31+/t42-,43-/m0/s1
AuxInfo	1/0/N:16,15,17,18,19,29,22,34,9,38,6,35,21,31,24,11,12,25,32,36,20,5,3,39,8,7,1,37,23,10,2,33,30,26,4,27,28,40,41,42,43,44,45,13,14,46,51,48,49,47,50,52,54,55,53,56/E:(3,4,5)(50,51)/CRV:46+1,50-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;w5;w6;w7;;w11;;;;;;;;s3s5;s6s7;s9s15;s8;s11;s12;s10;s13;s14;s16;s23s28;s24;s25;s27;s29;s31;s32;s33;s34s35;s36s37;;s40;;;s4s26;s42s43;s17s18s19s40;;d13;d14;;s44;s13s42;s14s45;s41;s43;s47d50s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;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;s42;s43;s43;s44;s45;s51;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-2,-6.9282,0;-1,-5.1962,0;-3,1.7321,0;-1.5,-7.7942,0;-1.5,-4.3301,0;-8.5,11.866,0;-9.366,11.366,0;-9.366,3.366,0;-7,1.7321,0;-2.5,-9.5263,0;-8.5,18.866,0;-8.5,-7.134,0;-9.5,-6.134,0;-7.5,-6.134,0;-1.5,.866,0;-1.5,-6.0622,0;-2,-8.6603,0;-4,1.7321,0;-8.5,12.866,0;-9.366,10.366,0;-1,-3.4641,0;-9.366,4.366,0;-6,1.7321,0;-8.5,17.866,0;-5,1.7321,0;-8.5,13.866,0;-9.366,9.366,0;-9.366,5.366,0;-8.5,16.866,0;-8.5,14.866,0;-9.366,8.366,0;-9.366,6.366,0;-8.5,15.866,0;-9.366,7.366,0;-8.5,-5.134,0;-8.5,-4.134,0;-8.5,1.866,0;-8.5,-.134,0;-.5,-2.5981,0;-8.5,.866,0;-8.5,-6.134,0;-7.5,-2.134,0;-10.2321,2.866,0;-7.5,2.5981,0;-9.5,-2.134,0;.366,-3.0981,0;-8.5,2.866,0;-7.5,.866,0;-8.5,-3.134,0;-8.5,-1.134,0;-8.5,-2.134,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.75,.433,0;-2.5,-6.9282,0;-.5,-5.1962,0;-2.75,2.1651,0;-1,-7.7942,0;-2,-4.3301,0;-8.067,11.616,0;-9.799,11.616,0;-2.933,-9.2763,0;-2.067,-9.7763,0;-2.75,-9.9593,0;-9,18.866,0;-8,18.866,0;-8.5,19.366,0;-8,-7.134,0;-9,-7.134,0;-8.5,-7.634,0;-9.5,-6.634,0;-9.5,-5.634,0;-10,-6.134,0;-7.5,-5.634,0;-7.5,-6.634,0;-7,-6.134,0;-1.5,1.366,0;-1.5,.366,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-2.433,-8.4103,0;-1.567,-8.9103,0;-4,2.2321,0;-4,1.2321,0;-9,12.866,0;-8,12.866,0;-8.866,10.366,0;-9.866,10.366,0;-.567,-3.7141,0;-1.433,-3.2141,0;-9.866,4.366,0;-8.866,4.366,0;-6,1.2321,0;-6,2.2321,0;-8,17.866,0;-9,17.866,0;-5,2.2321,0;-5,1.2321,0;-9,13.866,0;-8,13.866,0;-8.866,9.366,0;-9.866,9.366,0;-9.866,5.366,0;-8.866,5.366,0;-8,16.866,0;-9,16.866,0;-9,14.866,0;-8,14.866,0;-8.866,8.366,0;-9.866,8.366,0;-9.866,6.366,0;-8.866,6.366,0;-8,15.866,0;-9,15.866,0;-8.866,7.366,0;-9.866,7.366,0;-8,-5.134,0;-9,-5.134,0;-9,-4.134,0;-8,-4.134,0;-9,1.866,0;-8,1.866,0;-8,-.134,0;-9,-.134,0;-.933,-2.3481,0;-9,.866,0;.799,-2.8481,0;
Duplicates	ChEBI191089_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191089_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191089_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191089_s0.sdf