CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183977_s0 (98718)

Formula C₄₂H₈₁NO₈P

MW 759.08

InChIKey CFORBWCMGILWNN-XUEGORQINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 133

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 41

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 13.91

logP 11.576

PSA 118.17

MR 220

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.30707

PM7_Total_Energy_ev -8975.87134

PM7_Electronic_Energy_ev -110606.80485

PM7_Dipole_Debye 25.88467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.859

PM7_LUMO_Energy_ev -3.938

PM7_COSMO_Area_square_ang 840.29

PM7_COSMO_Volue_cubic_ang 1076.87

PM7_Electron_Affinity_ev 3.938

PM7_Ionization_Energy_ev 11.859

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -7.8985

PM7_Electronigativity_ev 7.8985

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 7.8760639123848

OPENEYE_Name 2-[[(2~{R})-3-hexadecanoyloxy-2-[(2~{E},4~{E})-octadeca-2,4-dienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

SMILES C(=CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C)C=CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)/C=C/C=C/CCCCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,33,35,40H,6-28,30,32,34,36-39H2,1-5H3/p+1/fC42H81NO8P/h46H/q+1

InChI_3D 1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,33,35,40H,6-28,30,32,34,36-39H2,1-5H3/p+1/b31-29+,35-33+/t40-/m1/s1

AuxInfo 1/1/N:7,8,9,10,11,14,15,18,19,22,23,26,27,30,31,34,35,32,37,28,24,36,20,33,16,29,12,25,4,21,3,17,1,13,2,38,39,40,41,42,6,5,43,45,44,46,47,49,50,51,48,52/E:(3,4,5)(46,47)/F:7,8,9,10,11,14,15,18,19,22,23,26,27,30,31,34,35,32,37,28,24,36,20,33,16,29,12,25,4,21,3,17,1,13,2,38,39,40,41,42,6,5,43,45,44,47,46,49,50,51,48,52/E:(3,4,5)/CRV:43+1,47-1/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;;;;;s4;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35s36;;s38;;;s40s41;s9s10s11s38;d5;d6;;;s5s42;s6s40;s39;s41;d46s47s50s51;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;s41;s42;s47;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-3.866,-4.2321,0;-6.5,12.9904,0;-3.866,-19.2321,0;-8,1.2679,0;-7,2.2679,0;-7,.2679,0;-.5,2.5981,0;-3.866,-5.2321,0;-6,12.1244,0;-3.866,-18.2321,0;-1,3.4641,0;-3.866,-6.2321,0;-5.5,11.2583,0;-3.866,-17.2321,0;-1.5,4.3301,0;-3.866,-7.2321,0;-5,10.3923,0;-3.866,-16.2321,0;-2,5.1962,0;-3.866,-8.2321,0;-4.5,9.5263,0;-3.866,-15.2321,0;-2.5,6.0622,0;-3.866,-9.2321,0;-4,8.6603,0;-3.866,-14.2321,0;-3,6.9282,0;-3.866,-10.2321,0;-3.5,7.7942,0;-3.866,-13.2321,0;-3.866,-11.2321,0;-3.866,-12.2321,0;-6,1.2679,0;-5,1.2679,0;-3,-2.7321,0;-3,-.7321,0;-3,-1.7321,0;-7,1.2679,0;-2,0,0;-4.7321,-3.7321,0;-3,2.2679,0;-2,1.2679,0;-2,-1.7321,0;-3,-3.7321,0;-4,1.2679,0;-3,.2679,0;-3,1.2679,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-6.067,13.2404,0;-6.933,12.7404,0;-6.75,13.4234,0;-4.366,-19.2321,0;-3.366,-19.2321,0;-3.866,-19.7321,0;-8,.7679,0;-8,1.7679,0;-8.5,1.2679,0;-7.5,2.2679,0;-6.5,2.2679,0;-7,2.7679,0;-6.5,.2679,0;-7.5,.2679,0;-7,-.2321,0;-.933,2.3481,0;-.067,2.8481,0;-4.366,-5.2321,0;-3.366,-5.2321,0;-6.433,11.8744,0;-5.567,12.3744,0;-3.366,-18.2321,0;-4.366,-18.2321,0;-.567,3.7141,0;-1.433,3.2141,0;-4.366,-6.2321,0;-3.366,-6.2321,0;-5.933,11.0083,0;-5.067,11.5083,0;-3.366,-17.2321,0;-4.366,-17.2321,0;-1.067,4.5801,0;-1.933,4.0801,0;-4.366,-7.2321,0;-3.366,-7.2321,0;-5.433,10.1423,0;-4.567,10.6423,0;-3.366,-16.2321,0;-4.366,-16.2321,0;-1.567,5.4462,0;-2.433,4.9462,0;-4.366,-8.2321,0;-3.366,-8.2321,0;-4.933,9.2763,0;-4.067,9.7763,0;-3.366,-15.2321,0;-4.366,-15.2321,0;-2.067,6.3122,0;-2.933,5.8122,0;-4.366,-9.2321,0;-3.366,-9.2321,0;-4.433,8.4103,0;-3.567,8.9103,0;-3.366,-14.2321,0;-4.366,-14.2321,0;-2.567,7.1782,0;-3.433,6.6782,0;-4.366,-10.2321,0;-3.366,-10.2321,0;-3.933,7.5442,0;-3.067,8.0442,0;-3.366,-13.2321,0;-4.366,-13.2321,0;-4.366,-11.2321,0;-3.366,-11.2321,0;-3.366,-12.2321,0;-4.366,-12.2321,0;-6,.7679,0;-6,1.7679,0;-5,1.7679,0;-5,.7679,0;-3.5,-2.7321,0;-2.5,-2.7321,0;-3.5,-.7321,0;-2.5,-.7321,0;-3.5,-1.7321,0;-1.75,1.701,0;

Duplicates ChEBI183977_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183977_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183977_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183977_s0.sdf

Formula	C₄₂H₈₁NO₈P
MW	759.08
InChIKey	CFORBWCMGILWNN-XUEGORQINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	133
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	41
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	13.91
logP	11.576
PSA	118.17
MR	220
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.30707
PM7_Total_Energy_ev	-8975.87134
PM7_Electronic_Energy_ev	-110606.80485
PM7_Dipole_Debye	25.88467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.859
PM7_LUMO_Energy_ev	-3.938
PM7_COSMO_Area_square_ang	840.29
PM7_COSMO_Volue_cubic_ang	1076.87
PM7_Electron_Affinity_ev	3.938
PM7_Ionization_Energy_ev	11.859
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-7.8985
PM7_Electronigativity_ev	7.8985
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	7.8760639123848
OPENEYE_Name	2-[[(2~{R})-3-hexadecanoyloxy-2-[(2~{E},4~{E})-octadeca-2,4-dienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	C(=CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C)C=CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)/C=C/C=C/CCCCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,33,35,40H,6-28,30,32,34,36-39H2,1-5H3/p+1/fC42H81NO8P/h46H/q+1
InChI_3D	1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,33,35,40H,6-28,30,32,34,36-39H2,1-5H3/p+1/b31-29+,35-33+/t40-/m1/s1
AuxInfo	1/1/N:7,8,9,10,11,14,15,18,19,22,23,26,27,30,31,34,35,32,37,28,24,36,20,33,16,29,12,25,4,21,3,17,1,13,2,38,39,40,41,42,6,5,43,45,44,46,47,49,50,51,48,52/E:(3,4,5)(46,47)/F:7,8,9,10,11,14,15,18,19,22,23,26,27,30,31,34,35,32,37,28,24,36,20,33,16,29,12,25,4,21,3,17,1,13,2,38,39,40,41,42,6,5,43,45,44,47,46,49,50,51,48,52/E:(3,4,5)/CRV:43+1,47-1/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;;;;;s4;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35s36;;s38;;;s40s41;s9s10s11s38;d5;d6;;;s5s42;s6s40;s39;s41;d46s47s50s51;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;s41;s42;s47;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-3.866,-4.2321,0;-6.5,12.9904,0;-3.866,-19.2321,0;-8,1.2679,0;-7,2.2679,0;-7,.2679,0;-.5,2.5981,0;-3.866,-5.2321,0;-6,12.1244,0;-3.866,-18.2321,0;-1,3.4641,0;-3.866,-6.2321,0;-5.5,11.2583,0;-3.866,-17.2321,0;-1.5,4.3301,0;-3.866,-7.2321,0;-5,10.3923,0;-3.866,-16.2321,0;-2,5.1962,0;-3.866,-8.2321,0;-4.5,9.5263,0;-3.866,-15.2321,0;-2.5,6.0622,0;-3.866,-9.2321,0;-4,8.6603,0;-3.866,-14.2321,0;-3,6.9282,0;-3.866,-10.2321,0;-3.5,7.7942,0;-3.866,-13.2321,0;-3.866,-11.2321,0;-3.866,-12.2321,0;-6,1.2679,0;-5,1.2679,0;-3,-2.7321,0;-3,-.7321,0;-3,-1.7321,0;-7,1.2679,0;-2,0,0;-4.7321,-3.7321,0;-3,2.2679,0;-2,1.2679,0;-2,-1.7321,0;-3,-3.7321,0;-4,1.2679,0;-3,.2679,0;-3,1.2679,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-6.067,13.2404,0;-6.933,12.7404,0;-6.75,13.4234,0;-4.366,-19.2321,0;-3.366,-19.2321,0;-3.866,-19.7321,0;-8,.7679,0;-8,1.7679,0;-8.5,1.2679,0;-7.5,2.2679,0;-6.5,2.2679,0;-7,2.7679,0;-6.5,.2679,0;-7.5,.2679,0;-7,-.2321,0;-.933,2.3481,0;-.067,2.8481,0;-4.366,-5.2321,0;-3.366,-5.2321,0;-6.433,11.8744,0;-5.567,12.3744,0;-3.366,-18.2321,0;-4.366,-18.2321,0;-.567,3.7141,0;-1.433,3.2141,0;-4.366,-6.2321,0;-3.366,-6.2321,0;-5.933,11.0083,0;-5.067,11.5083,0;-3.366,-17.2321,0;-4.366,-17.2321,0;-1.067,4.5801,0;-1.933,4.0801,0;-4.366,-7.2321,0;-3.366,-7.2321,0;-5.433,10.1423,0;-4.567,10.6423,0;-3.366,-16.2321,0;-4.366,-16.2321,0;-1.567,5.4462,0;-2.433,4.9462,0;-4.366,-8.2321,0;-3.366,-8.2321,0;-4.933,9.2763,0;-4.067,9.7763,0;-3.366,-15.2321,0;-4.366,-15.2321,0;-2.067,6.3122,0;-2.933,5.8122,0;-4.366,-9.2321,0;-3.366,-9.2321,0;-4.433,8.4103,0;-3.567,8.9103,0;-3.366,-14.2321,0;-4.366,-14.2321,0;-2.567,7.1782,0;-3.433,6.6782,0;-4.366,-10.2321,0;-3.366,-10.2321,0;-3.933,7.5442,0;-3.067,8.0442,0;-3.366,-13.2321,0;-4.366,-13.2321,0;-4.366,-11.2321,0;-3.366,-11.2321,0;-3.366,-12.2321,0;-4.366,-12.2321,0;-6,.7679,0;-6,1.7679,0;-5,1.7679,0;-5,.7679,0;-3.5,-2.7321,0;-2.5,-2.7321,0;-3.5,-.7321,0;-2.5,-.7321,0;-3.5,-1.7321,0;-1.75,1.701,0;
Duplicates	ChEBI183977_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183977_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183977_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183977_s0.sdf